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    CAS 137973-76-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 137973-76-3, 5-dehydro tolvaptan, N-[4-[(7-chloro-2,3,4,5-tetrahydro-5-oxo-1h-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide, N-[4-(7-chloro-5-oxo-3,4-dihydro-2h-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide, Yr22w5ra83, N-(4-((7-chloro-2,3,4,5-tetrahydro-5-oxo-1h-1-benzazepin-1-yl)carbonyl)-3-methylphenyl)-2-methylbenzamide
    Molecular Formula
    C26H23ClN2O3
    Molecular Weight
    446.9  g/mol
    InChI Key
    VENGMROMZOKURN-UHFFFAOYSA-N
    FDA UNII
    YR22W5RA83
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[4-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide
    2.1.2 InChI
    InChI=1S/C26H23ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15H,5,8,13H2,1-2H3,(H,28,31)
    2.1.3 InChI Key
    VENGMROMZOKURN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(=O)C4=C3C=CC(=C4)Cl)C
    2.2 Other Identifiers
    2.2.1 UNII
    YR22W5RA83
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 137973-76-3

    2. 5-dehydro Tolvaptan

    3. N-[4-[(7-chloro-2,3,4,5-tetrahydro-5-oxo-1h-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide

    4. N-[4-(7-chloro-5-oxo-3,4-dihydro-2h-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide

    5. Yr22w5ra83

    6. N-(4-((7-chloro-2,3,4,5-tetrahydro-5-oxo-1h-1-benzazepin-1-yl)carbonyl)-3-methylphenyl)-2-methylbenzamide

    7. Benzamide, N-(4-((7-chloro-2,3,4,5-tetrahydro-5-oxo-1h-1-benzazepin-1-yl)carbonyl)-3-methylphenyl)-2-methyl-

    8. Dehydrotolvaptan

    9. Benzamide, N-[4-[(7-chloro-2,3,4,5-tetrahydro-5-oxo-1h-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methyl-

    10. Unii-yr22w5ra83

    11. Schembl533754

    12. Dtxsid60463591

    13. Amy40478

    14. Mfcd19440797

    15. Zinc34509295

    16. Akos016006852

    17. Ac-25521

    18. As-20018

    19. Dm-21826

    20. Db-063220

    21. Cs-0138429

    22. Ft-0696493

    23. 973c763

    24. J-007084

    25. 4'-[(7-chloro-5-oxo-2,3,4,5-tetrahydro-1h-benz[b]azepin-1-yl)carbonyl]-2,3'-dimethylbenzanilide

    26. 5-oxo-7-chloro-1-[2-methyl-4-(2-methylbenzoylamino)-benzoyl]-2,3,4,5-tetra-hydro-1h-benzoazepine

    27. 5-oxo-7-chloro-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetra-hydro-1h-benzoazepine

    28. 5-oxo-7-chloro-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1h-benzazepine

    29. 7-chloro-1-[2-methyl-4-(2-methyl Benzoyl Amino) Benzoyl]-5 Oxo-2,3,4,5-tetrahydro-1h-1-benzazepine

    30. 7-chloro-1-[2-methyl-4-(2-methylbenzoyl-amino)benzoyl]-2,3,4,5-tetrahydro-1h-1-benzazepin-5-one

    31. 7-chloro-1-[2-methyl-4-(2-methylbenzoylamino) Benzoyl]-5-oxo-2,3,4,5-tetrahydro-1h-1-benzazepine

    32. 7-chloro-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5-tetrahydro-1h-1-benzazepin-5-one

    33. 7-chloro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-5-oxo-2,3,4,5-tetrahydro-1h-1-benzazepine

    34. N-[4-(7-chloro-5-oxo-2,3,4,5-tetrahydro-1h-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 446.9 g/mol
    Molecular Formula C26H23ClN2O3
    XLogP35
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass446.1397203 g/mol
    Monoisotopic Mass446.1397203 g/mol
    Topological Polar Surface Area66.5 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity713
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1