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Also known as: 73942-87-7, 7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one, 1,3-dihydro-7,8-dimethoxy-2h-3-benzazepin-2-one, Ivabradine impurity 22, 2h-3-benzazepin-2-one, 1,3-dihydro-7,8-dimethoxy-, Hv3zhp3f8a
Molecular Formula
C12H13NO3
Molecular Weight
219.24  g/mol
InChI Key
CPNZASIAJKSBBH-UHFFFAOYSA-N
FDA UNII
HV3ZHP3F8A

CAS 73942-87-7
1 2D Structure

CAS 73942-87-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one
2.1.2 InChI
InChI=1S/C12H13NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h3-6H,7H2,1-2H3,(H,13,14)
2.1.3 InChI Key
CPNZASIAJKSBBH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=C2C=CNC(=O)CC2=C1)OC
2.2 Other Identifiers
2.2.1 UNII
HV3ZHP3F8A
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 73942-87-7

2. 7,8-dimethoxy-1,3-dihydro-3-benzazepin-2-one

3. 1,3-dihydro-7,8-dimethoxy-2h-3-benzazepin-2-one

4. Ivabradine Impurity 22

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

6. Hv3zhp3f8a

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

8. 7,8-dimethoxy-2,3-dihydro-1h-3-benzazepin-2-one

9. Unii-hv3zhp3f8a

10. Mls000720765

11. Schembl333847

12. Schembl1533850

13. Chembl1305093

14. Dtxsid10363259

15. Chebi:109655

16. Hms2708e18

17. Bcp10457

18. Cs-b1125

19. Zinc1395725

20. Bbl029581

21. Mfcd02091565

22. Stl373037

23. Akos015951200

24. Ac-4648

25. Smr000336763

26. Db-074766

27. Am20090734

28. D4824

29. Ft-0657505

30. 6x-0944

31. A837974

32. Sr-01000307300

33. 2,3-dihydro-7,8-dimethoxy-2-oxo-1h-3-benzazepine

34. 7,8-dimethoxy-2-oxo-1,3-dihydro-2h-3-benzazepine

35. J-503905

36. Sr-01000307300-1

37. 7,8-dimethoxy-2,3-dihydro-1h-3-benzoazepine-2-one

38. Q27188821

2.4 Create Date
2005-07-11
3 Chemical and Physical Properties
Molecular Weight 219.24 g/mol
Molecular Formula C12H13NO3
XLogP31.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass219.08954328 g/mol
Monoisotopic Mass219.08954328 g/mol
Topological Polar Surface Area47.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity290
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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