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Also known as: 4504-87-4, Dibenzo[b,e]oxepin-11(6h)-one, Doxepinone, 6h-benzo[c][1]benzoxepin-11-one, Dibenz(b,e)oxepin-11(6h)-one, Doxepin related compound a
Molecular Formula
C14H10O2
Molecular Weight
210.23  g/mol
InChI Key
YUSHFLBKQQILNV-UHFFFAOYSA-N
FDA UNII
0H0YJ25O3W

CAS 4504-87-4
1 2D Structure

CAS 4504-87-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
6H-benzo[c][1]benzoxepin-11-one
2.1.2 InChI
InChI=1S/C14H10O2/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h1-8H,9H2
2.1.3 InChI Key
YUSHFLBKQQILNV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1C2=CC=CC=C2C(=O)C3=CC=CC=C3O1
2.2 Other Identifiers
2.2.1 UNII
0H0YJ25O3W
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 4504-87-4

2. Dibenzo[b,e]oxepin-11(6h)-one

3. Doxepinone

4. 6h-benzo[c][1]benzoxepin-11-one

5. Dibenz(b,e)oxepin-11(6h)-one

6. Doxepin Related Compound A

7. 6,11-dihydrodibenz[b,e]oxepin-11-one

8. 6h-dibenzo[b,e]oxepin-11-one

9. 0h0yj25o3w

10. 11-dihydrodibenz[b,e]oxepin-11-one

11. 6,11-dihydrodibenz(b,e)oxepin-11-one

12. Dibenzo[b,e]oxepin-11(6h)-one (doxepinone)

13. 9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-one

14. 6,11-dihydrodibenzo[b,e]oxepin-11-one

15. Unii-0h0yj25o3w

16. Einecs 224-820-5

17. Doxepin Impurity A

18. Schembl86392

19. Dtxsid70196368

20. Zinc346948

21. Dibenzo[b,e]oxepin-11-(6h)-one

22. Bcp11911

23. Ac-343

24. Dibenzo[b,e]oxepin-11(6h)-one #

25. Mfcd00963963

26. Akos015900481

27. Cs-w006672

28. Ds-2088

29. Db-051262

30. Doxepin Related Compound A [usp-rs]

31. Am20120709

32. Ft-0602597

33. 6h-benzo[c][1]benzoxepin-11-one;doxepinone

34. 504d874

35. A826706

36. Doxepin Related Compound A [usp Impurity]

37. Q-200953

38. Doxepin Hydrochloride Impurity A [ep Impurity]

39. Q27236772

40. Usp Doxepin Related Compound A [usp Impurity]

41. 9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

42. Pyaop?(7-azabenzotriazol-1-yloxy)tripyrrolidinophosphonium Hexafluorophosphate

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 210.23 g/mol
Molecular Formula C14H10O2
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass210.068079557 g/mol
Monoisotopic Mass210.068079557 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity274
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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