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    Orbifloxacin

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    2D Structure
    Also known as: 113617-63-3, Orbax, Nsc-758614, 660932tpy6, 1-cyclopropyl-7-[(3s,5r)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid, 3-quinolinecarboxylic acid, 1-cyclopropyl-7-[(3r,5s)-3,5-dimethyl-1-piperazinyl]-5,6,8-trifluoro-1,4-dihydro-4-oxo-, rel-
    Molecular Formula
    C19H20F3N3O3
    Molecular Weight
    395.4  g/mol
    InChI Key
    QIPQASLPWJVQMH-DTORHVGOSA-N
    FDA UNII
    660932TPY6
    Orbifloxacin is a fluoroquinolone antibiotic. It is marketed by Schering-Plough Animal Health and approved for certain infections in dogs.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+
    2.1.3 InChI Key
    QIPQASLPWJVQMH-DTORHVGOSA-N
    2.1.4 Canonical SMILES
    CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)F
    2.1.5 Isomeric SMILES
    C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)F
    2.2 Other Identifiers
    2.2.1 UNII
    660932TPY6
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 113617-63-3

    2. Orbax

    3. Nsc-758614

    4. 660932tpy6

    5. 1-cyclopropyl-7-[(3s,5r)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic Acid

    6. 3-quinolinecarboxylic Acid, 1-cyclopropyl-7-[(3r,5s)-3,5-dimethyl-1-piperazinyl]-5,6,8-trifluoro-1,4-dihydro-4-oxo-, Rel-

    7. Ncgc00160518-01

    8. Dsstox_cid_26201

    9. Dsstox_rid_81432

    10. Dsstox_gsid_46201

    11. 1-cyclopropyl-7-((3s,5r)-3,5-dimethylpiperazin-1-yl)-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid

    12. 1-cyclopropyl-7-[(3r,5s)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic Acid

    13. Smr000544203

    14. Cp-104354

    15. Orbifloxacin [inn]

    16. Cas-113617-63-3

    17. Sr-01000790054

    18. Orbifloxacin [usp:inn:ban]

    19. Mfcd00864858

    20. Unii-660932tpy6

    21. 1-cyclopropyl-7-((3r,5s)-3,5-dimethylpiperazin-1-yl)-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid

    22. Specplus_000366

    23. Cp 104354

    24. Orbifloxacin (usp/inn)

    25. Orbifloxacin [mi]

    26. Orbax [veterinary] (tn)

    27. Orbifloxacin [jan]

    28. Orbifloxacin Impurity Mixture

    29. Orbifloxacin [mart.]

    30. Mls000766847

    31. Mls001216436

    32. Divk1c_006462

    33. Orbifloxacin [usp-rs]

    34. Schembl125116

    35. Chembl295433

    36. Dtxsid7046201

    37. Kbio1_001406

    38. Orbifloxacin [green Book]

    39. Chebi:183823

    40. Hms2875g03

    41. Hms3264m13

    42. Pharmakon1600-01503711

    43. Orbifloxacin [usp Impurity]

    44. Bcp18829

    45. Hy-b0915

    46. Rkl10078

    47. Zinc3882891

    48. Orbifloxacin [usp Monograph]

    49. Tox21_111867

    50. Nsc758614

    51. S4150

    52. Akos015969739

    53. Tox21_111867_1

    54. Ccg-213832

    55. Cs-4384

    56. Db11443

    57. Ks-5013

    58. Nsc 758614

    59. Orbifloxacin 100 Microg/ml In Methanol

    60. Ncgc00160518-02

    61. Ncgc00160518-03

    62. Ncgc00160518-04

    63. 1-cyclopropyl-5,6,8-trifluoro-1,4-dihydro-7-(cis-3,5-dimethyl-1-piperazinyl)-4-oxo-quinoline-3-carboxylic Acid

    64. Sbi-0207085.p001

    65. Orbifloxacin 100 Microg/ml In Acetonitrile

    66. O0516

    67. D08299

    68. D91881

    69. O-2950

    70. Ab00833179_04

    71. Ab00833179_05

    72. Orbifloxacin, Vetranal(tm), Analytical Standard

    73. A803076

    74. Orbifloxacin, Antibiotic For Culture Media Use Only

    75. Q7100015

    76. Sr-01000790054-2

    77. Sr-01000790054-3

    78. Brd-k63001556-001-03-9

    79. Orbifloxacin, European Pharmacopoeia (ep) Reference Standard

    80. Orbifloxacin, United States Pharmacopeia (usp) Reference Standard

    81. 1-cyclopropyl-5,6,8-trifluoro-7-(cis-3,5-dimethyl-1-piperazinyl)-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

    82. 1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-5,6,8-trifluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid

    83. 1-cyclopropyl-7-(cis-3,5-dimethyl-1-piperazinyl)-5,6,8-trifluoro-1,4-dihydro-4-oxoquinoline-3-carboxylic Acid

    84. 1-cyclopropyl-7-(cis-3,5-dimethylpiperazin-1-yl)-5,6,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid

    85. 1-cyclopropyl-7-[(3r,5s)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxo-quinoline-3-carboxylic Acid

    86. 1-cyclopropyl-7-[(3r,5s)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate

    87. 1-cyclopropyl-7-[(3s,5r)-3,5-dimethylpiperazin-1-yl]-5,6,8-triluoro-4-oxoquinoline-3-carboxylic Acid

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 395.4 g/mol
    Molecular Formula C19H20F3N3O3
    XLogP30.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count3
    Exact Mass395.14567599 g/mol
    Monoisotopic Mass395.14567599 g/mol
    Topological Polar Surface Area72.9 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity691
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1