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    BUILDING BLOCK

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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

    BUILDING BLOCK

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