1-Cyclopropyl-6-fluoro-1,4-dihydro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-3-Quinolinecarboxylic Acid Mesylate

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1-Cyclopropyl-6-fluoro-1,4-dihydro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-3-Quinolinecarboxylic Acid Mesylate

Also known as: 119478-55-6, Danofloxacin mesilate, Danofloxacin methanesulfonate, Advocid, Danofloxacin (mesylate), Danofloxacin mesylate [usan]

Molecular Formula

C₂₀H₂₄FN₃O₆S

Molecular Weight

453.5 g/mol

InChI Key

APFDJSVKQNSTKF-FXMYHANSSA-N

FDA UNII

94F3SX3LEM

1 2D Structure

1-Cyclopropyl-6-fluoro-1,4-dihydro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-3-Quinolinecarboxylic Acid Mesylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-cyclopropyl-6-fluoro-7-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid

2.1.2 InChI

InChI=1S/C19H20FN3O3.CH4O3S/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10;1-5(2,3)4/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26);1H3,(H,2,3,4)/t11-,12-;/m0./s1

2.1.3 InChI Key

APFDJSVKQNSTKF-FXMYHANSSA-N

2.1.4 Canonical SMILES

CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F.CS(=O)(=O)O

2.1.5 Isomeric SMILES

CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F.CS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

94F3SX3LEM

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Advocid

2. Advocin

3. Danofloxacin

2.3.2 Depositor-Supplied Synonyms

1. 119478-55-6

2. Danofloxacin Mesilate

3. Danofloxacin Methanesulfonate

4. Advocid

5. Danofloxacin (mesylate)

6. Danofloxacin Mesylate [usan]

7. Advocin

8. Cp-76136-27

9. 94f3sx3lem

10. 1-cyclopropyl-6-fluoro-1,4-dihydro-7-((1s,4s)-5-methyl-2,5-diazabicyclo(2.2.1)hept-2-yl)-4-oxo-3-quinolinecarboxylic Acid, Monomethanesulfonate

11. Cp-76,136-27

12. 119478-55-6 (mesylate)

13. Danofloxacin Mesylate (usan)

14. Danofloxacin Mesylate 100 Microg/ml In Acetonitrile

15. 1-cyclopropyl-6-fluoro-7-[(1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic Acid;methanesulfonic Acid

16. 3-quinolinecarboxylic Acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-7-(5-methyl-2,5-diazabicyclo(2.2.1)hept-2-yl)-4-oxo-, (1s)-, Monomethanesulfonate

17. Danofloxacin Mesilate Hydrate [jan]

18. Unii-94f3sx3lem

19. Advocid (tn)

20. Cp 76,136-27

21. Danofloxacin Mesilate Hydrate

22. Schembl418388

23. Danofloxacin Monomethanesulfonate

24. Chembl2106153

25. Dtxsid30922988

26. Chebi:181474

27. 1-cyclopropyl-6-fluoro-7-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid Compound With Methanesulfonic Acid (1:1)

28. Hy-b0501

29. Mfcd00673687

30. S3058

31. Danofloxacin Mesilate [mart.]

32. Akos015895387

33. 2,4-dimethylpyrrole-3-carboxylicacid?

34. Ccg-269267

35. 1-cyclopropyl-6-fluoro-1,4-dihydro-7-[(1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-3-quinolinecarboxylic Acid Mesylate

36. As-75249

37. Danofloxacin Methanesulfonate [mi]

38. Danofloxacin Mesylate 100 Microg/ml In Water

39. C71643

40. D-0245

41. D03646

42. Danofloxacin Mesylate 100 Microg/ml In Methanol

43. 478d556

44. Q27271680

45. Danofloxacin Mesylate, Antibiotic For Culture Media Use Only

46. 1-cyclopropyl-6-fluoro-7-((1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid Methanesulfonic Acid Salt

47. 1-cyclopropyl-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid--methanesulfonic Acid (1/1)

48. 1-cyclopropyl-6-fluoro-7-[(1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid; Methanesulfonic Acid

49. 1-cyclopropyl-6-luoro-7-[(1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-oxoquinoline-3-carboxylic Acid;methanesulonic Acid

50. 3-quinolinecarboxylic Acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-7-[(1s,4s)-5-methyl-2,5-diazabicyclo[2.2.1]hept-2-yl]-4-oxo-, Methanesulfonate (1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₄FN₃O₆S
Molecular Weight	453.5 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	453.13698483 g/mol
Monoisotopic Mass	453.13698483 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	772
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Infective Agents

Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)