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    Sitafloxacin Hydrate

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    PharmaCompass
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    2D Structure
    Also known as: Sitafloxacin monohydrate, Sitafloxacin, 163253-35-8, 163253-37-0, Sitafloxacin sesquihydrate, Sitafloxacin (monohydrate)
    Molecular Formula
    C19H20ClF2N3O4
    Molecular Weight
    427.8  g/mol
    InChI Key
    ANCJYRJLOUSQBW-JJZGMWGRSA-N
    FDA UNII
    45IP57B62B
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid;hydrate
    2.1.2 InChI
    InChI=1S/C19H18ClF2N3O3.H2O/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19;/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28);1H2/t10-,12+,13+;/m0./s1
    2.1.3 InChI Key
    ANCJYRJLOUSQBW-JJZGMWGRSA-N
    2.1.4 Canonical SMILES
    C1CC12CN(CC2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5F)F.O
    2.1.5 Isomeric SMILES
    C1CC12CN(C[C@H]2N)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)[C@@H]5C[C@@H]5F)F.O
    2.2 Other Identifiers
    2.2.1 UNII
    45IP57B62B
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 7-((7s)-amino-5-azaspiro(2,4)heptan-5-yl)-8-chloro-6-fluoro-1-((1r,2r)-cis-2-fluoro-1-cyclopropyl)-1,4-dihydro-4-oxoquinolone-3-carboxylic Acid

    2. 7-(7-amino-5-azaspiro(2.4)heptan-5-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-4-oxo-3-quinolinecarboxylic Acid Sesquihydrate

    3. Du 6859

    4. Du 6859a

    5. Du-6859

    6. Du-6859a

    7. Sitafloxacin

    2.3.2 Depositor-Supplied Synonyms

    1. Sitafloxacin Monohydrate

    2. Sitafloxacin

    3. 163253-35-8

    4. 163253-37-0

    5. Sitafloxacin Sesquihydrate

    6. Sitafloxacin (monohydrate)

    7. 45ip57b62b

    8. Du-6859a

    9. 3-quinolinecarboxylic Acid, 7-((7s)-7-amino-5-azaspiro(2.4)hept-5-yl)-8-chloro-6-fluoro-1-((1r,2s)-2-fluorocyclopropyl)-1,4-dihydro-4-oxo-, Hydrate (1:1)

    10. 7-[(7s)-7-amino-5-azaspiro[2.4]heptan-5-yl]-8-chloro-6-fluoro-1-[(1r,2s)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic Acid;hydrate

    11. Unii-45ip57b62b

    12. Spifloxacin Hydrate

    13. Schembl1060786

    14. Chembl3989504

    15. Amsp00022

    16. Hy-b0395b

    17. Akos005145900

    18. Am85615

    19. 3-quinolinecarboxylic Acid, 7-(7-amino-5-azaspiro(2.4)hept-5-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-4-oxo-, Monohydrate, (1r-(1alpha(s*),2alpha))-

    20. Cs-0009318

    21. J-524203

    22. Q27258838

    23. 3-quinolinecarboxylic Acid, 7-(7-amino-5-azaspiro(2.4)hept-5-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-4-oxo-, Monohydrate, (1r-(1.alpha.(s*),2.alpha.))-

    24. 3-quinolinecarboxylicacid,7-[(7s)-7-amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4- Oxo-,hydrate (2:3)

    25. 3-quinolinecarboxylicacid,7-[(7s)-7-amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1r,2s)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-,hydrate(2:3)

    2.4 Create Date
    2006-07-28
    3 Chemical and Physical Properties
    Molecular Weight 427.8 g/mol
    Molecular Formula C19H20ClF2N3O4
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count3
    Exact Mass427.1110401 g/mol
    Monoisotopic Mass427.1110401 g/mol
    Topological Polar Surface Area87.9 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity761
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Anti-Bacterial Agents

    Substances that inhibit the growth or reproduction of BACTERIA. (See all compounds classified as Anti-Bacterial Agents.)

    Topoisomerase II Inhibitors

    Compounds that inhibit the activity of DNA TOPOISOMERASE II. Included in this category are a variety of ANTINEOPLASTIC AGENTS which target the eukaryotic form of topoisomerase II and ANTIBACTERIAL AGENTS which target the prokaryotic form of topoisomerase II. (See all compounds classified as Topoisomerase II Inhibitors.)

    4.2 ATC Code

    J - Antiinfectives for systemic use

    J01 - Antibacterials for systemic use

    J01M - Quinolone antibacterials

    J01MA - Fluoroquinolones

    J01MA21 - Sitafloxacin