CAS 4504-87-4

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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

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 Formula	C₁₄H₁₀O₂
Molecular Weight	210.23 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	210.068079557 g/mol
Monoisotopic Mass	210.068079557 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	274
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