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    methyl 3-((3S)-7-bromo-2-((2-hydroxypropyl)amino)-5-(pyridin-2-yl)-3H-benzo[e][1,4]diazepin-3-yl)propanoate manufacturers and suppliers on PharmaCompass

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    Chemistry

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    Also known as: 308243-54-1, Schembl13862617
    Molecular Formula
    C21H23BrN4O3
    Molecular Weight
    459.3  g/mol
    InChI Key
    ZISFDJGDMKFNGL-UWBLVGDVSA-N
    methyl 3-((3S)-7-bromo-2-((2-hydroxypropyl)amino)-5-(pyridin-2-yl)-3H-benzo[e][1,4]diazepin-3-yl)propanoate
    1 2D Structure

    methyl 3-((3S)-7-bromo-2-((2-hydroxypropyl)amino)-5-(pyridin-2-yl)-3H-benzo[e][1,4]diazepin-3-yl)propanoate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 3-[(3S)-7-bromo-2-(2-hydroxypropylimino)-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-3-yl]propanoate
    2.1.2 InChI
    InChI=1S/C21H23BrN4O3/c1-13(27)12-24-21-18(8-9-19(28)29-2)25-20(17-5-3-4-10-23-17)15-11-14(22)6-7-16(15)26-21/h3-7,10-11,13,18,27H,8-9,12H2,1-2H3,(H,24,26)/t13?,18-/m0/s1
    2.1.3 InChI Key
    ZISFDJGDMKFNGL-UWBLVGDVSA-N
    2.1.4 Canonical SMILES
    CC(CN=C1C(N=C(C2=C(N1)C=CC(=C2)Br)C3=CC=CC=N3)CCC(=O)OC)O
    2.1.5 Isomeric SMILES
    CC(CN=C1[C@@H](N=C(C2=C(N1)C=CC(=C2)Br)C3=CC=CC=N3)CCC(=O)OC)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 308243-54-1

    2. Schembl13862617

    2.3 Create Date
    2019-01-21
    3 Chemical and Physical Properties
    Molecular Weight 459.3 g/mol
    Molecular Formula C21H23BrN4O3
    XLogP32.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area96.2
    Heavy Atom Count29
    Formal Charge0
    Complexity627
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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