CAS 85175-59-3

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Also known as: 85175-59-3, 3-(3-chloropropyl)-7,8-dimethoxy-1h-3-benzazepin-2-one, 3-(3-chloropropyl)-7,8-dimethoxy-1h-3-benzazepin-2(3h)-one, 2h-3-benzazepin-2-one, 3-(3-chloropropyl)-1,3-dihydro-7,8-dimethoxy-, 1-(7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on-3-yl)-3-chloro-propane, 1-[7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on-3-yl]-3-chloro-propane

Molecular Formula

C₁₅H₁₈ClNO₃

Molecular Weight

295.76 g/mol

InChI Key

ODEZTTCXWTUAJT-UHFFFAOYSA-N

1 2D Structure

CAS 85175-59-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(3-chloropropyl)-7,8-dimethoxy-1H-3-benzazepin-2-one

2.1.2 InChI

InChI=1S/C15H18ClNO3/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

ODEZTTCXWTUAJT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C2C=CN(C(=O)CC2=C1)CCCCl)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 85175-59-3

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

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

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

5. 1-(7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on-3-yl)-3-chloro-propane

6. 1-[7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on-3-yl]-3-chloro-propane

7. 3-(3-chloro-propyl)-7,8-dimethoxy-1,3-dihydro-benzo[d]azepin-2-one

8. Schembl2450139

9. Dtxsid80517924

10. 3-(3-chloropropyl)-7,8-dimethoxy-1h-benzo[d]azepin-2(3h)-one

11. Bcp10458

12. Mfcd09955404

13. Zinc22007307

14. Akos015907757

15. Ac-1910

16. Ds-13679

17. Db-076269

18. Am20090733

19. Cs-0150549

20. Ft-0655534

21. F19250

22. 175c593

23. A841251

24. 1-(7,8-dimethoxy-1,3 Dihydro-2h-3-benzazepin-2-on-3-yl)-3-chloropropane

25. 1-(7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on-3-yl)-3-chloropropane

26. 1-(7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on3-yl)-3-chloro-propane

27. 3-(3-chloropropyl)-7,8-dimetho?xy-1,3-dihydro-2h-3-benzazepin?-2-one

28. 3-(3-chloropropyl)-7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-one

29. 1-(7,8-dimethoxy-1,3-dihydro-2h-3-benzazepin-2-on-3-yl) -3-chloro Propane

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₈ClNO₃
Molecular Weight	295.76 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	295.0975211 g/mol
Monoisotopic Mass	295.0975211 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