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    Chemistry

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    Also known as: 1392102-38-3, (6s)-3,10-dibromo-6-phenyl-6h-indolo[1,2-c][1,3]benzoxazine, Schembl17429555, Dtxsid401188112, Amy38696, Cs-m3365
    Molecular Formula
    C21H13Br2NO
    Molecular Weight
    455.1  g/mol
    InChI Key
    KPQPIDWSRMFMHO-NRFANRHFSA-N
    CAS 1392102-38-3
    1 2D Structure

    CAS 1392102-38-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
    2.1.2 InChI
    InChI=1S/C21H13Br2NO/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/h1-12,21H/t21-/m0/s1
    2.1.3 InChI Key
    KPQPIDWSRMFMHO-NRFANRHFSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C2N3C4=C(C=C(C=C4)Br)C=C3C5=C(O2)C=C(C=C5)Br
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)[C@H]2N3C4=C(C=C(C=C4)Br)C=C3C5=C(O2)C=C(C=C5)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1392102-38-3

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

    3. Schembl17429555

    4. Dtxsid401188112

    5. Amy38696

    6. Cs-m3365

    7. Zinc96029281

    8. Ac-28952

    9. Cs-14984

    10. J3.553.190d

    11. (6s)-6-phenyl-3,10-dibromoindolo[1,2-c][1,3]benzooxazine

    2.3 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 455.1 g/mol
    Molecular Formula C21H13Br2NO
    XLogP36.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass454.93434 g/mol
    Monoisotopic Mass452.93639 g/mol
    Topological Polar Surface Area14.2 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity483
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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