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Also known as: 148870-57-9, 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, 3-(3-iodopropyl)-7,8-dimethoxy-1h-3-benzazepin-2-one, Mfcd09955403, 3-(3-iodopropyl)-7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-one
Molecular Formula
C15H18INO3
Molecular Weight
387.21  g/mol
InChI Key
VWPSZWNLEFZFQB-UHFFFAOYSA-N

CAS 148870-57-9
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. 3-(3-iodopropyl)-7,8-dimethoxy-1h-benzo[d]azepin-2(3h)-one

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

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

5. Mfcd09955403

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. Schembl2820668

9. Dtxsid10597996

10. Ac4364

11. Bbl031649

12. Stl373038

13. Zinc22007302

14. Akos015899939

15. Ds-13676

16. Sy041368

17. Db-024693

18. Cs-0150548

19. Ft-0726528

20. A884322

2.3 Create Date
2007-12-04
3 Chemical and Physical Properties
Molecular Weight 387.21 g/mol
Molecular Formula C15H18INO3
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass387.03314 g/mol
Monoisotopic Mass387.03314 g/mol
Topological Polar Surface Area38.8 Ų
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

BUILDING BLOCK

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