CompoundList
Sign in
Heterocyclic building blocks

Orb2945778

CAS 931411-93-7Formula C42H48F4N6O9Molar mass 856.87 g/mol
Get quotes Safety data
Orb2945778 chemical structure, C42H48F4N6O9, CAS 931411-93-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
931411-93-7
Formula
C42H48F4N6O9
Molar mass
856.87 g/mol
HS code
293349
Category
Heterocyclic building blocks

What is Orb2945778?

Plain description, key identifiers and synonyms

Orb2945778 is a chemical substance with the molecular formula C42H48F4N6O9 and a molar mass of 856.87 g/mol. Its CAS registry number is 931411-93-7. The IUPAC name is bis(7-[(7S)-7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid), hydrate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
bis(7-[(7S)-7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid), hydrate
CAS number
931411-93-7
Molecular formula
C42H48F4N6O9
InChIKey
HXKFQPMCSCVBNE-HGTQGNQKSA-N
InChI
InChI=1S/2C21H23F2N3O4.H2O/c2*1-20(24)8-25(9-21(20)3-4-21)16-13(23)5-10-15(18(16)30-2)26(14-6-12(14)22)7-11(17(10)27)19(28)29;/h2*5,7,12,14H,3-4,6,8-9,24H2,1-2H3,(H,28,29);1H2/t2*12-,14+,20+;/m00./s1
Canonical SMILES
COc1c(N2CC(C)(N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3F)c12.COc1c(N2CC(C)(N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3F)c12.O
Isomeric SMILES
C[C@]1(CN(CC12CC2)C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)[C@@H]5C[C@@H]5F)F)N.C[C@]1(CN(CC12CC2)C3=C(C=C4C(=C3OC)N(C=C(C4=O)C(=O)O)[C@@H]5C[C@@H]5F)F)N.O

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
856.87 g/molcalc.
Exact mass
856.3419 Dacalc.
LogP (octanol/water)
4.07calc.
Topological polar surface area
227.1 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
8calc.
Heavy atoms
61calc.
Rings
10calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.52calc.
Formal charge
0calc.
Stereocentres
6calc.
Components
3calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=c1ccn(C2CC2)c2cc(N3CCC4(CC4)C3)ccc12

O=c1ccn(C2CC2)c2cc(N3CCC4(CC4)C3)ccc12

5 rings, 21 atoms.

22 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Orb2945778 suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

No supplier listings yet

Post one free request and suppliers who make or trade Orb2945778 can send you quotes. Your contact details stay private until you accept a quote.

Request quotesSell this chemical

Orb2945778 price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

Get latest price

Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Orb2945778 is traded under.

HS 2933.49Indicative HS code

Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…

World exports in 2024
$939M
−14.6% vs 2023, imports $1.48B
2019 to 2024
Top exporters
  1. China30.1%
  2. India * partner reported16.7%
  3. Switzerland * partner reported14.1%
Top importers
  1. United Kingdom19.2%
  2. Germany16.0%
  3. Romania8.3%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Orb2945778 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb2945778, based on the data on this page

What is Orb2945778?

Orb2945778 is a chemical substance with the molecular formula C42H48F4N6O9 and a molar mass of 856.87 g/mol. Its CAS registry number is 931411-93-7. The IUPAC name is bis(7-[(7S)-7-amino-7-methyl-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylic acid), hydrate.

What is the CAS number of Orb2945778?

The CAS registry number of Orb2945778 is 931411-93-7.

What is the molecular formula and weight of Orb2945778?

The molecular formula of Orb2945778 is C42H48F4N6O9 and its molar mass is 856.87 g/mol.

What is Orb2945778 used for?

Known uses and roles of Orb2945778 include building blocks in research and laboratory.

Is Orb2945778 hazardous?

No GHS hazard classification for Orb2945778 is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Orb2945778?

Orb2945778 is usually classified under HS code 293349 (Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb2945778?

Post a free request on CompoundList and suppliers of Orb2945778 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb2945778?

Suppliers quote Orb2945778 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Orb2945778

Get quotes for Orb2945778

Post one free request with your grade, quantity and destination. Matching suppliers send quotes you can compare side by side.
Post a request Sell Orb2945778
Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
Embed this structure on your websiteShow code

Paste this code into your page to show the 2D structure of Orb2945778 with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.

<iframe src="https://www.compoundlist.com/embed/structure/orb2945778-931411-93-7" title="Orb2945778 structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>
Preview the embed

Explore more in Heterocyclic building blocks or HS code 293349

Price on request
Free quotes, contact stays private
Get quotes