CAS 137977-97-0

1 2D Structure

CAS 137977-97-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-amino-2-methylbenzoyl)-7-chloro-3,4-dihydro-2H-1-benzazepin-5-one

2.1.2 InChI

InChI=1S/C18H17ClN2O2/c1-11-9-13(20)5-6-14(11)18(23)21-8-2-3-17(22)15-10-12(19)4-7-16(15)21/h4-7,9-10H,2-3,8,20H2,1H3

2.1.3 InChI Key

FLJCJPKXJWRZJB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)N)C(=O)N2CCCC(=O)C3=C2C=CC(=C3)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 137977-97-0

2. 1-(4-amino-2-methylbenzoyl)-7-chloro-3,4-dihydro-1h-benzo[b]azepin-5(2h)-one

3. 1-(4-amino-2-methylbenzoyl)-7-chloro-3,4-dihydro-2h-1-benzazepin-5-one

4. 1,2,3,4-tetrahydro-1-(4-amino-2-methylbenzoyl)-7-chloro-5h-1-benzazepin-5-one

5. 5h-1-benzazepin-5-one, 1-(4-amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-

6. Schembl1291366

7. Dtxsid70599037

8. Cs-b1535

9. Mfcd19440799

10. Zinc85221465

11. Akos016005024

12. Ac-25523

13. Cs-13449

14. Db-063221

15. Am20090730

16. Ft-0696492

17. 977a970

18. 1-(4-amino-2-methylbenzoyl)-7-chloro-5-oxo-2,3,4,5-tetrahydro-1h-1-benzazepine

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₇ClN₂O₂
Molecular Weight	328.8 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	328.0978555 g/mol
Monoisotopic Mass	328.0978555 g/mol
Topological Polar Surface Area	63.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	470
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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