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 Formula	C₂₀H₁₉N₅O₃
Molecular Weight	377.4 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	377.14878949 g/mol
Monoisotopic Mass	377.14878949 g/mol
Topological Polar Surface Area	100 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	568
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

GSK2982772

GSK2982772

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