CAS 73942-87-7

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Chemistry

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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

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 Formula	C₁₂H₁₃NO₃
Molecular Weight	219.24 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	219.08954328 g/mol
Monoisotopic Mass	219.08954328 g/mol
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	290
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