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    BUILDING BLOCK

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    Chemistry

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    Also known as: 132812-72-7, 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1h-cycloocta[b]pyridin-2-one, 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta-[b]pyridin-2(1h)-one, Dtxsid90567071, Bcp06165, Zinc22007112
    Molecular Formula
    C17H18FNO
    Molecular Weight
    271.33  g/mol
    InChI Key
    NHKNCECTTVQJJR-UHFFFAOYSA-N
    CAS 132812-72-7
    1 2D Structure

    CAS 132812-72-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridin-2-one
    2.1.2 InChI
    InChI=1S/C17H18FNO/c18-13-9-7-12(8-10-13)15-11-17(20)19-16-6-4-2-1-3-5-14(15)16/h7-11H,1-6H2,(H,19,20)
    2.1.3 InChI Key
    NHKNCECTTVQJJR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CCCC2=C(CC1)C(=CC(=O)N2)C3=CC=C(C=C3)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 132812-72-7

    2. 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1h-cycloocta[b]pyridin-2-one

    3. 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta-[b]pyridin-2(1h)-one

    4. Dtxsid90567071

    5. Bcp06165

    6. Zinc22007112

    7. Akos015907068

    8. Db-122994

    9. Ft-0668683

    10. D88050

    11. A888253

    12. 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-2(1h)-one

    13. 4-(4-fluoro-phenyl)-5,6,7,8,9,10-hexahydro-1h-cycloocta[b]pyridin-2-one

    14. 4-(4-fluorophenyl)-1h,2h,5h,6h,7h,8h,9h,10h-cycloocta[b]pyridin-2-one

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 271.33 g/mol
    Molecular Formula C17H18FNO
    XLogP33.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass271.137242360 g/mol
    Monoisotopic Mass271.137242360 g/mol
    Topological Polar Surface Area29.1 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity444
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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