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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

CAS 137973-76-3
1 2D Structure

CAS 137973-76-3

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

BUILDING BLOCK

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