1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-chloro-1-(2-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one

2.1.2 InChI

InChI=1S/C18H15ClN2O4/c1-11-9-13(21(24)25)5-6-14(11)18(23)20-8-2-3-17(22)15-10-12(19)4-7-16(15)20/h4-7,9-10H,2-3,8H2,1H3

2.1.3 InChI Key

NNCRQBJNAGEBDM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)N2CCCC(=O)C3=C2C=CC(=C3)Cl

2.2 Other Identifiers

2.2.1 UNII

EWB5QJ6P82

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 137982-91-3

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

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

4. 7-chloro-1-(2-methyl-4-nitrobenzoyl)-5-oxo-2,3,4,5-tetrahydro-1h-1-benzazepine

5. Tolvaptan Intermediate 3

6. Ewb5qj6p82

7. Schembl1291539

8. Dtxsid50599035

9. Akos016005025

10. Ac-25522

11. Bs-49737

12. Ft-0696491

13. E83841

14. 1-(2-methyl-4-nitrobenzoyl)-7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one

15. 5h-1-benzazepin-5-one, 7-chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-

16. 7-chloro-1-(2-methyl-4-nitrobenzoyl)-1,2,3,4-tetrahydro-5h-1-benzazepin-5-one

17. 7-chloro-1-(2-methyl-4-nitrobenzoyl)-5-oxo-2,3,4,5+tetrahydro-1h-1-benzazepine

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₅ClN₂O₄
Molecular Weight	358.8 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	83.2
Heavy Atom Count	25
Formal Charge	0
Complexity	550
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

137982-91-3