7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid

C20H20ClNO4 — CID 138687941

IUPAC7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid
SMILESCOc1ccc(CN2C(=O)CC(C)(C(=O)O)Cc3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H20ClNO4/c1-20(19(24)25)10-14-9-15(21)5-8-17(14)22(18(23)11-20)12-13-3-6-16(26-2)7-4-13/h3-9H,10-12H2,1-2H3,(H,24,25)
InChIKeyOMORVOCLWRZKBI-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.92
Rot. Bonds4

About 7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid

7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid (PubChem CID 138687941) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is 7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid
PubChem CID138687941
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid
SMILESCOc1ccc(CN2C(=O)CC(C)(C(=O)O)Cc3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H20ClNO4/c1-20(19(24)25)10-14-9-15(21)5-8-17(14)22(18(23)11-20)12-13-3-6-16(26-2)7-4-13/h3-9H,10-12H2,1-2H3,(H,24,25)
InChIKeyOMORVOCLWRZKBI-UHFFFAOYSA-N
XLogP3.92
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid with MolForge

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Related Compounds

5-(4-chlorophenoxy)-1-[(4-methoxyphenyl)methyl]-3H-indol-2-one
CID 142720889
1-benzyl-6-chloro-3-[(4-methoxyphenyl)methyl]-4H-quinazolin-2-one
CID 67188968
ethane;1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-3-carboxylic acid;molecular hydrogen
CID 145304270
1-[(4-methoxyphenyl)methyl]-3-methyl-6-oxopiperidine-3-carboxylic acid
CID 129101345
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 4270638
(3S)-1-benzyl-5-chloro-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 40874933
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
1-[(4-fluorophenyl)methyl]-N-[1-(4-methoxyphenyl)ethyl]-2-oxo-3H-indole-5-carboxamide
CID 71840624
(3S)-3-[1-[4-(2-hydroxyethyl)phenyl]ethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrrolidine-2,5-dione
CID 146624379
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
N-[(3S)-5-methoxy-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]acetamide
CID 7693221

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid?
The IUPAC name of 7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid (CID 138687941) is 7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid is COc1ccc(CN2C(=O)CC(C)(C(=O)O)Cc3cc(Cl)ccc32)cc1.
What is the InChIKey of 7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid?
The InChIKey is OMORVOCLWRZKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-20(19(24)25)10-14-9-15(21)5-8-17(14)22(18(23)11-20)12-13-3-6-16(26-2)7-4-13/h3-9H,10-12H2,1-2H3,(H,24,25).
What are the key properties of 7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid?
7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid has a molecular weight of 373.84 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-3,5-dihydro-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 138687941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).