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2D Structure
Also known as: 144194-96-7, Bay y3118, Bay-y3118, Bay-y-3118, Bayy3118, Ms2o1a809w
Molecular Formula
C20H22Cl2FN3O3
Molecular Weight
442.3  g/mol
InChI Key
IDCUHOXUSMHTOK-OEQYQXMYSA-N
FDA UNII
MS2O1A809W

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
2.1.2 InChI
InChI=1S/C20H21ClFN3O3.ClH/c21-16-17-12(19(26)13(20(27)28)8-25(17)11-3-4-11)6-14(22)18(16)24-7-10-2-1-5-23-15(10)9-24;/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28);1H/t10-,15+;/m0./s1
2.1.3 InChI Key
IDCUHOXUSMHTOK-OEQYQXMYSA-N
2.1.4 Canonical SMILES
C1CC2CN(CC2NC1)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5)F.Cl
2.1.5 Isomeric SMILES
C1C[C@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5)F.Cl
2.2 Other Identifiers
2.2.1 UNII
MS2O1A809W
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 1-cyclopropyl-7-(2,8-diazabicyclo(4.3.0)non-8-yl)-6-fluoro-8-chloro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Hydrochloride

2. Bay Y 3118

3. Bay Y3118

4. Bay-y3118

2.3.2 Depositor-Supplied Synonyms

1. 144194-96-7

2. Bay Y3118

3. Bay-y3118

4. Bay-y-3118

5. Bayy3118

6. Ms2o1a809w

7. Bay-y 3118

8. 7-[(4as,7as)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic Acid;hydrochloride

9. Bay Y 3118

10. 8-chloro-1-cyclopropyl-6-fluoro-7-((4as,7as)-hexahydro-1h-pyrrolo[3,4-b]pyridin-6(2h)-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid Hydrochloride

11. Unii-ms2o1a809w

12. Ccris 8689

13. Schembl1857905

14. Bayy-3118

15. Bay Y-3118

16. 1-cyclopropyl-7-(2,8-diazabicyclo(4.3.0)non-8-yl)-6-fluoro-8-chloro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Hydrochloride

17. 3-quinolinecarboxylic Acid, 8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-7-(octahydro-6h-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-, Monohydrochloride, (4as-cis)-

18. Q27284209

19. 3-quinolinecarboxylic Acid, 8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-7-((4as,7as)-octahydro-6h-pyrrolo(3,4-b)pyridin-6-yl)-4-oxo-, Hydrochloride (1:1)

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 442.3 g/mol
Molecular Formula C20H22Cl2FN3O3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass441.1022251 g/mol
Monoisotopic Mass441.1022251 g/mol
Topological Polar Surface Area72.9 Ų
Heavy Atom Count29
Formal Charge0
Complexity715
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2