CAS 137973-76-3

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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

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 Formula	C₂₆H₂₃ClN₂O₃
Molecular Weight	446.9 g/mol
XLogP3	5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	446.1397203 g/mol
Monoisotopic Mass	446.1397203 g/mol
Topological Polar Surface Area	66.5 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	713
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1