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

C19H18ClN3O4 — CID 19607822

IUPAC1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCN(C)c1ccc2c(c1)C(=O)CCCN2C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H18ClN3O4/c1-21(2)12-6-8-17-15(10-12)18(24)4-3-9-22(17)19(25)14-7-5-13(23(26)27)11-16(14)20/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyKYEAQCFJXMEABO-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.94
Rot. Bonds3

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

1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one (PubChem CID 19607822) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one.

Molecular Properties

Compound Name1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one
PubChem CID19607822
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one
SMILESCN(C)c1ccc2c(c1)C(=O)CCCN2C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H18ClN3O4/c1-21(2)12-6-8-17-15(10-12)18(24)4-3-9-22(17)19(25)14-7-5-13(23(26)27)11-16(14)20/h5-8,10-11H,3-4,9H2,1-2H3
InChIKeyKYEAQCFJXMEABO-UHFFFAOYSA-N
XLogP3.94
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19608075
7-chloro-1-(2-fluoro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 139795640
methyl 2-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-5-nitrobenzoate
CID 142567396
N-[3-chloro-4-[7-(dimethylamino)-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
CID 70062130
7-chloro-1-(4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607774
[2-chloro-4-(dimethylamino)phenyl]-(7-chloro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10498917
(2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55342446
2-chloro-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-nitrobenzamide
CID 7686600
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
2-chloro-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 7496508
(2-chloro-5-nitrophenyl)-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55671446
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one?
The IUPAC name of 1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one (CID 19607822) is 1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one.
What is the SMILES notation for 1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one?
The canonical SMILES for 1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one is CN(C)c1ccc2c(c1)C(=O)CCCN2C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one?
The InChIKey is KYEAQCFJXMEABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-21(2)12-6-8-17-15(10-12)18(24)4-3-9-22(17)19(25)14-7-5-13(23(26)27)11-16(14)20/h5-8,10-11H,3-4,9H2,1-2H3.
What are the key properties of 1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one?
1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one has a molecular weight of 387.82 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one is sourced from PubChem (CID 19607822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).