2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid

C20H26N2O5 — CID 23297795

IUPAC2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
SMILESO=C(O)CC1Nc2ccc(C(=O)O)cc2CN(CCC2CCCCC2)C1=O
InChIInChI=1S/C20H26N2O5/c23-18(24)11-17-19(25)22(9-8-13-4-2-1-3-5-13)12-15-10-14(20(26)27)6-7-16(15)21-17/h6-7,10,13,17,21H,1-5,8-9,11-12H2,(H,23,24)(H,26,27)
InChIKeyQFTPREHSOABILW-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.95
Rot. Bonds6

About 2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid

2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid (PubChem CID 23297795) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
PubChem CID23297795
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
SMILESO=C(O)CC1Nc2ccc(C(=O)O)cc2CN(CCC2CCCCC2)C1=O
InChIInChI=1S/C20H26N2O5/c23-18(24)11-17-19(25)22(9-8-13-4-2-1-3-5-13)12-15-10-14(20(26)27)6-7-16(15)21-17/h6-7,10,13,17,21H,1-5,8-9,11-12H2,(H,23,24)(H,26,27)
InChIKeyQFTPREHSOABILW-UHFFFAOYSA-N
XLogP2.95
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-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

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid (CID 23297795) is 2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid is O=C(O)CC1Nc2ccc(C(=O)O)cc2CN(CCC2CCCCC2)C1=O.
What is the InChIKey of 2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
The InChIKey is QFTPREHSOABILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c23-18(24)11-17-19(25)22(9-8-13-4-2-1-3-5-13)12-15-10-14(20(26)27)6-7-16(15)21-17/h6-7,10,13,17,21H,1-5,8-9,11-12H2,(H,23,24)(H,26,27).
What are the key properties of 2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid?
2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid is sourced from PubChem (CID 23297795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).