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CAS 148870-57-9
PharmaCompass
CAS 148870-57-9
Also known as: 148870-57-9, 7,8-dimethoxy-3-(3-iodopropyl)-1,3-dihydro-2h-3-benzazepin-2-one, 3-(3-iodopropyl)-7,8-dimethoxy-1h-benzo[d]azepin-2(3h)-one, 1,3-dihydro-3-(3-iodopropyl)-7,8-dimethoxy-2h-3-benzazepin-2-one, 2h-3-benzazepin-2-one,1,3-dihydro-3-(3-iodopropyl)-7,8-dimethoxy-, 3-(3-iodopropyl)-7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-one
Molecular Formula
C15H18INO3
Molecular Weight
387.217  g/mol
InChI Key
VWPSZWNLEFZFQB-UHFFFAOYSA-N

1 2D Structure

CAS 148870-57-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-(3-iodopropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one
2.1.2 InChI
InChI=1S/C15H18INO3/c1-19-13-8-11-4-7-17(6-3-5-16)15(18)10-12(11)9-14(13)20-2/h4,7-9H,3,5-6,10H2,1-2H3
2.1.3 InChI Key
VWPSZWNLEFZFQB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=C2C=CN(C(=O)CC2=C1)CCCI)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 148870-57-9

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

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

4. 1,3-dihydro-3-(3-iodopropyl)-7,8-dimethoxy-2h-3-benzazepin-2-one

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

6. 3-(3-iodopropyl)-7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-one

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

8. Acmc-209v8p

9. C15h18ino3

10. Schembl2820668

11. Ctk4c5949

12. Dtxsid10597996

13. Molport-005-943-401

14. Ks-00000i4c

15. Anw-44759

16. Bbl031649

17. Stl373038

18. Zinc22007302

19. Akos015899939

20. Mcule-7284172235

21. Aj-80311

22. Ak-40678

23. Ds-13676

24. He066099

25. He312986

26. Sc-21356

27. Ab1008547

28. Db-024693

29. Kb-249408

30. Tc-133504

31. 4ch-008957

32. Ft-0726528

33. St24029852

34. X4820

35. I14-11575

36. 7,8-dimethoxy-3-(3-iodopropyl)-1,3-dihydro-2h-3-be

37. 3-(3-iodopropyl)-7,8-dimethoxy-1h-3-benzazepin-2-one

38. 3-(3-iodopropyl)-7,8-dimethoxy-1,3-dihydro-2h-benzo[d]azepin-2-one

2.3 Create Date
2007-12-04
3 Chemical and Physical Properties
Molecular Weight 387.217 g/mol
Molecular Formula C15H18INO3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass387.033 g/mol
Monoisotopic Mass387.033 g/mol
Topological Polar Surface Area38.8 A^2
Heavy Atom Count20
Formal Charge0
Complexity361
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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