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    GSK2982772

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Gsk2982772, 1622848-92-3, Gsk-2982772, T5w3m0vo9b, (s)-3-benzyl-n-(5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-1h-1,2,4-triazole-5-carboxamide, Chembl4071864
    Molecular Formula
    C20H19N5O3
    Molecular Weight
    377.4  g/mol
    InChI Key
    LYPAFUINURXJSG-AWEZNQCLSA-N
    FDA UNII
    T5W3M0VO9B
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
    2.1.2 InChI
    InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
    2.1.3 InChI Key
    LYPAFUINURXJSG-AWEZNQCLSA-N
    2.1.4 Canonical SMILES
    CN1C2=CC=CC=C2OCC(C1=O)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
    2.1.5 Isomeric SMILES
    CN1C2=CC=CC=C2OC[C@@H](C1=O)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
    2.2 Other Identifiers
    2.2.1 UNII
    T5W3M0VO9B
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1h-1,2,4-triazole-5-carboxamide, 3-(phenylmethyl)-n-((3s)-2,3,4,5-tetrahydro-5-methyl-4-oxo-1,5-benzoxazepin-3-yl)-

    2. 3-benzyl-n-((3s)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl)-1h-1,2,4-triazole-5-carboxamide

    3. Gsk2982772

    2.3.2 Depositor-Supplied Synonyms

    1. Gsk2982772

    2. 1622848-92-3

    3. Gsk-2982772

    4. T5w3m0vo9b

    5. (s)-3-benzyl-n-(5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-1h-1,2,4-triazole-5-carboxamide

    6. Chembl4071864

    7. 1622848-92-3 (free Base)

    8. Gsk 2982772

    9. 5-benzyl-n-[(3s)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1h-1,2,4-triazole-3-carboxamide

    10. (s)-5-benzyl-n-(5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b]-[1,4]oxazepin-3-yl)-4h-1,2,4-triazole-3-carboxamide

    11. (s)-5-benzyl-n-(5-methyl-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-4h-1,2,4-triazole-3-carboxamide

    12. 1h-1,2,4-triazole-5-carboxamide, 3-(phenylmethyl)-n-((3s)-2,3,4,5-tetrahydro-5-methyl-4-oxo-1,5-benzoxazepin-3-yl)-

    13. 3-benzyl-n-[(3s)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1h-1,2,4-triazole-5-carboxamide

    14. Unii-t5w3m0vo9b

    15. Gtpl9554

    16. Schembl15956219

    17. Schembl21678862

    18. Amy16731

    19. Ex-a2558

    20. Bdbm50233225

    21. Mfcd30828708

    22. S8484

    23. Akos037643747

    24. Ccg-268376

    25. Compound 5 [pmid: 28151659]

    26. Cs-6899

    27. Ac-29894

    28. As-35128

    29. Bg166667

    30. Hy-101760

    31. J3.650.802g

    32. A912055

    33. 7mj

    2.4 Create Date
    2014-09-08
    3 Chemical and Physical Properties
    Molecular Weight 377.4 g/mol
    Molecular Formula C20H19N5O3
    XLogP32.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass377.14878949 g/mol
    Monoisotopic Mass377.14878949 g/mol
    Topological Polar Surface Area100 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity568
    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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