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    Chemistry

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    Also known as: 1585969-16-9, (6s,12ar)-3,10-dibromo-6-phenyl-12,12a-dihydro-6h-indolo[1,2-c][1,3]benzoxazine, Schembl17740930, Tqp0848, Dtxsid301136813, Cs-m3364
    Molecular Formula
    C21H15Br2NO
    Molecular Weight
    457.2  g/mol
    InChI Key
    HACUEQQWPJQVLD-CTNGQTDRSA-N
    CAS 1585969-16-9
    1 2D Structure

    CAS 1585969-16-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6S,12aR)-3,10-dibromo-6-phenyl-12,12a-dihydro-6H-indolo[1,2-c][1,3]benzoxazine
    2.1.2 InChI
    InChI=1S/C21H15Br2NO/c22-15-7-9-18-14(10-15)11-19-17-8-6-16(23)12-20(17)25-21(24(18)19)13-4-2-1-3-5-13/h1-10,12,19,21H,11H2/t19-,21+/m1/s1
    2.1.3 InChI Key
    HACUEQQWPJQVLD-CTNGQTDRSA-N
    2.1.4 Canonical SMILES
    C1C2C3=C(C=C(C=C3)Br)OC(N2C4=C1C=C(C=C4)Br)C5=CC=CC=C5
    2.1.5 Isomeric SMILES
    C1[C@@H]2C3=C(C=C(C=C3)Br)O[C@H](N2C4=C1C=C(C=C4)Br)C5=CC=CC=C5
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1585969-16-9

    2. (6s,12ar)-3,10-dibromo-6-phenyl-12,12a-dihydro-6h-indolo[1,2-c][1,3]benzoxazine

    3. Schembl17740930

    4. Tqp0848

    5. Dtxsid301136813

    6. Cs-m3364

    7. Ac-28953

    8. Cs-14983

    9. C12945

    10. (6s)-3,9-dibromo-6beta-phenyl-11,11abeta-dihydro-5-oxa-6a-aza-6h-benzo[a]fluorene

    11. (6s,12ar)-3,10-dibromo-12,12a-dihydro-6-phenyl-6h-indolo[1,2-c][1,3]benzoxazine

    2.3 Create Date
    2015-12-24
    3 Chemical and Physical Properties
    Molecular Weight 457.2 g/mol
    Molecular Formula C21H15Br2NO
    XLogP36.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass456.94999 g/mol
    Monoisotopic Mass454.95204 g/mol
    Topological Polar Surface Area12.5 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity483
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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