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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

CAS 20925-64-8
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 Weight 221.25 g/mol
Molecular Formula C12H15NO3
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area47.6
Heavy Atom Count16
Formal Charge0
Complexity257
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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