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Overview of CAS 4504-87-4

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4CH-010073
PharmaCompass
4CH-010073
Also known as: 4504-87-4, Dibenz[b,e]oxepin-11(6h)-one, Doxepinone, 6h-benzo[c][1]benzoxepin-11-one, 6,11-dihydrodibenz[b,e]oxepin-11-one, Dibenz(b,e)oxepin-11(6h)-one
Molecular Formula
C14H10O2
Molecular Weight
210.232  g/mol
InChI Key
YUSHFLBKQQILNV-UHFFFAOYSA-N
FDA UNII
0H0YJ25O3W

1 2D Structure

4CH-010073

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. Dibenz[b,e]oxepin-11(6h)-one

3. Doxepinone

4. 6h-benzo[c][1]benzoxepin-11-one

5. 6,11-dihydrodibenz[b,e]oxepin-11-one

6. Dibenz(b,e)oxepin-11(6h)-one

7. Unii-0h0yj25o3w

8. 6,11-dihydrodibenzo[b,e]oxepin-11-one

9. 6h-dibenzo[b,e]oxepin-11-one

10. Doxepin Related Compound A

11. 0h0yj25o3w

12. Yushflbkqqilnv-uhfffaoysa-n

13. 11-dihydrodibenz[b,e]oxepin-11-one

14. Ak-93012

15. Q-200953

16. 6,11-dihydrodibenz(b,e)oxepin-11-one

17. Einecs 224-820-5

18. Ac1l2uu6

19. Ac1q6e2s

20. Schembl86392

21. Ctk1d8774

22. Dtxsid70196368

23. Zinc346948

24. Dibenzo[b,e]oxepin-11-(6h)-one

25. Bcp11911

26. Ac-343

27. An-644

28. Anw-44223

29. Dibenzo[b,e]oxepin-11(6h)-one #

30. Mfcd00963963

31. Akos015900481

32. Acm4504874

33. Apn0000072

34. Cs-w006672

35. Ds-2088

36. Mcule-1349813243

37. Rp26565

38. Ks-0000008m

39. Aj-20050

40. Bc215670

41. Cj-03023

42. H880

43. Zb011027

44. Ab0013329

45. Ax8020866

46. Bb0295827

47. Tc-132968

48. 4ch-010073

49. Am20120709

50. Ft-0602597

51. St24030306

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

53. J10042

54. M-8898

55. 504d874

56. A826706

57. C-10844

58. I14-0956

59. 9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-one

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 210.232 g/mol
Molecular Formula C14H10O2
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass210.068 g/mol
Monoisotopic Mass210.068 g/mol
Topological Polar Surface Area26.3 A^2
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
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