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Chemistry

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Also known as: Avarofloxacin, Jnj-q2, 878592-87-1, Jnj-32729463-aaa, 070sv15rja, Acorafloxacin (usan)

Molecular Formula

C₂₁H₂₃F₂N₃O₄

Molecular Weight

419.4 g/mol

InChI Key

VMKVDAAFMQKZJS-LFIBNONCSA-N

FDA UNII

070SV15RJA

1 2D Structure

Acorafloxacin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-[(3E)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

2.1.2 InChI

InChI=1S/C21H23F2N3O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-4-5-12)7-15(22)18(20)25-6-2-3-11(9-25)16(23)8-24/h7,10,12H,2-6,8-9,24H2,1H3,(H,28,29)/b16-11+

2.1.3 InChI Key

VMKVDAAFMQKZJS-LFIBNONCSA-N

2.1.4 Canonical SMILES

COC1=C2C(=CC(=C1N3CCCC(=C(CN)F)C3)F)C(=O)C(=CN2C4CC4)C(=O)O

2.1.5 Isomeric SMILES

COC1=C2C(=CC(=C1N3CCC/C(=C(/CN)\F)/C3)F)C(=O)C(=CN2C4CC4)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

070SV15RJA

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7-(3-(2-amino-1-fluoroethylidene)-1-piperidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic Acid

2. Jnj Q2

3. Jnj-q2

2.3.2 Depositor-Supplied Synonyms

1. Avarofloxacin

2. Jnj-q2

3. 878592-87-1

4. Jnj-32729463-aaa

5. 070sv15rja

6. Acorafloxacin (usan)

7. Acorafloxacin [usan]

8. 7-((3e)-3-(2-amino-1-fluoroethylidene)-1-piperidinyl)-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-3-quinolinecarboxylic Acid

9. 7-[(3e)-3-(2-amino-1-fluoroethylidene)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic Acid

10. 3-quinolinecarboxylic Acid, 7-[(3e)-3-(2-amino-1-fluoroethylidene)-1-piperidinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-4-oxo-

11. Acorafloxacin [usan:inn]

12. Unii-070sv15rja

13. Jnjq2

14. Acorafloxacin [inn]

15. Avarofloxacin (former Name)

16. Avarofloxacin [who-dd]

17. Schembl2190708

18. Schembl2190721

19. Chembl1257096

20. Gtpl10753

21. Dtxsid20236667

22. Zinc34661474

23. Hy-16764

24. Cs-0012379

25. D10435

26. Q6108575

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃F₂N₃O₄
Molecular Weight	419.4 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	96.1
Heavy Atom Count	30
Formal Charge	0
Complexity	782
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1