CAS 148870-57-9

1 2D Structure

2D Structure

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 Formula	C₁₅H₁₈INO₃
Molecular Weight	387.21 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	387.03314 g/mol
Monoisotopic Mass	387.03314 g/mol
Topological Polar Surface Area	38.8 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	361
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

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