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    Acorafloxacin

    INTERMEDIATES

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 419.4 g/mol
    Molecular Formula C21H23F2N3O4
    XLogP3-0.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area96.1
    Heavy Atom Count30
    Formal Charge0
    Complexity782
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1