CAS 20925-64-8

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Also known as: 20925-64-8, 7,8-dimethoxy-1,3,4,5-tetrahydro-2h-3-benzazepin-2-one, 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one, 2h-3-benzazepin-2-one, 1,3,4,5-tetrahydro-7,8-dimethoxy-, 1,3,4,5-tetrahydro-7,8-dimethoxy-2h-3-benzazepin-2-one, 7,8-dimethoxy-1,3,4,5-tetrahydro-2h-benzo[d]azepin-2-one

Molecular Formula

C₁₂H₁₅NO₃

Molecular Weight

221.25 g/mol

InChI Key

RXKTVGMZJMDNLF-UHFFFAOYSA-N

1 2D Structure

CAS 20925-64-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one

2.1.2 InChI

InChI=1S/C12H15NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14)

2.1.3 InChI Key

RXKTVGMZJMDNLF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C2CC(=O)NCCC2=C1)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 20925-64-8

2. 7,8-dimethoxy-1,3,4,5-tetrahydro-2h-3-benzazepin-2-one

3. 7,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one

4. 2h-3-benzazepin-2-one, 1,3,4,5-tetrahydro-7,8-dimethoxy-

5. 1,3,4,5-tetrahydro-7,8-dimethoxy-2h-3-benzazepin-2-one

6. 7,8-dimethoxy-1,3,4,5-tetrahydro-2h-benzo[d]azepin-2-one

7. 7,8-dimethoxy-2,3,4,5-tetrahydro-1h-3-benzazepin-2-one

8. 7,8-dimethoxy-4,5-dihydro-1h-benzo[d]azepin-2(3h)-one

9. Oprea1_332723

10. Schembl24795

11. Dtxsid40464748

12. Bcp34348

13. Zinc5720277

14. Ac5468

15. Mfcd01830853

16. Akos015951199

17. Ac-4649

18. Sy033295

19. Db-066374

20. Am20090738

21. Cs-0137892

22. Ft-0658287

23. En300-37387

24. A20088

25. Ab00995186-01

26. 942d877

27. J-013720

28. 7,8-dimethoxy-1,3,4,5-tetrahydro-2-oxo-3-benzazepine

29. Z381392288

30. 7,8-dimethoxy-2,3,4,5-tetrahydro-1h-3-benzazepine-2-one

31. 7,8-dimethoxy-2-oxo-1,3,4,5-tetrahydro-2h-3-benzazepine

32. 7,8-dimethoxy-1,3,4,5-tetrahydro-2-h-3-benzazepin-2-one

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₅NO₃
Molecular Weight	221.25 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	47.6
Heavy Atom Count	16
Formal Charge	0
Complexity	257
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