4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid

C20H20ClNO3 — CID 175653616

IUPAC4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
SMILESCCCN1C(=O)Cc2ccccc2C(C(=O)O)C1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO3/c1-2-11-22-17(23)12-14-5-3-4-6-16(14)18(20(24)25)19(22)13-7-9-15(21)10-8-13/h3-10,18-19H,2,11-12H2,1H3,(H,24,25)
InChIKeyICRSBSDNTUATNY-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.04
Rot. Bonds4

About 4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid

4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid (PubChem CID 175653616) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
PubChem CID175653616
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
SMILESCCCN1C(=O)Cc2ccccc2C(C(=O)O)C1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO3/c1-2-11-22-17(23)12-14-5-3-4-6-16(14)18(20(24)25)19(22)13-7-9-15(21)10-8-13/h3-10,18-19H,2,11-12H2,1H3,(H,24,25)
InChIKeyICRSBSDNTUATNY-UHFFFAOYSA-N
XLogP4.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-3-benzyl-2-oxo-4-propan-2-yl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid
CID 132992446
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096228
(4R,5R)-4,5-bis(4-chlorophenyl)-1,3-dipropylimidazolidin-2-one
CID 11784131
1-(piperidine-1-carbonyl)-2-propyl-1,4-dihydroisoquinolin-3-one
CID 53147591
N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147587
(3S,4R)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071387
(3R,4S)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071384
4-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]butanoic acid
CID 144688275
(1R)-N-[(2,4-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096224
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096226
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-(4-nitrophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 24813254
N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147588

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid (CID 175653616) is 4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid is CCCN1C(=O)Cc2ccccc2C(C(=O)O)C1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
The InChIKey is ICRSBSDNTUATNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-2-11-22-17(23)12-14-5-3-4-6-16(14)18(20(24)25)19(22)13-7-9-15(21)10-8-13/h3-10,18-19H,2,11-12H2,1H3,(H,24,25).
What are the key properties of 4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid?
4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid has a molecular weight of 357.84 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-oxo-3-propyl-4,5-dihydro-1H-3-benzazepine-5-carboxylic acid is sourced from PubChem (CID 175653616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).