4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid

C20H20N2O5 — CID 23297797

IUPAC4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
SMILESO=C(O)CN1Cc2ccc(C(=O)O)cc2NC(CCc2ccccc2)C1=O
InChIInChI=1S/C20H20N2O5/c23-18(24)12-22-11-15-8-7-14(20(26)27)10-17(15)21-16(19(22)25)9-6-13-4-2-1-3-5-13/h1-5,7-8,10,16,21H,6,9,11-12H2,(H,23,24)(H,26,27)
InChIKeyCZQQSBGAZYIJBB-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.22
Rot. Bonds6

About 4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid

4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid (PubChem CID 23297797) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid.

Molecular Properties

Compound Name4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
PubChem CID23297797
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
SMILESO=C(O)CN1Cc2ccc(C(=O)O)cc2NC(CCc2ccccc2)C1=O
InChIInChI=1S/C20H20N2O5/c23-18(24)12-22-11-15-8-7-14(20(26)27)10-17(15)21-16(19(22)25)9-6-13-4-2-1-3-5-13/h1-5,7-8,10,16,21H,6,9,11-12H2,(H,23,24)(H,26,27)
InChIKeyCZQQSBGAZYIJBB-UHFFFAOYSA-N
XLogP2.22
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid?
The IUPAC name of 4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid (CID 23297797) is 4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid.
What is the SMILES notation for 4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid?
The canonical SMILES for 4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid is O=C(O)CN1Cc2ccc(C(=O)O)cc2NC(CCc2ccccc2)C1=O.
What is the InChIKey of 4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid?
The InChIKey is CZQQSBGAZYIJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-18(24)12-22-11-15-8-7-14(20(26)27)10-17(15)21-16(19(22)25)9-6-13-4-2-1-3-5-13/h1-5,7-8,10,16,21H,6,9,11-12H2,(H,23,24)(H,26,27).
What are the key properties of 4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid?
4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid is sourced from PubChem (CID 23297797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).