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

C15H16N2O6 — CID 18418893

IUPAC1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid
SMILESCC(=O)N1c2ccc(C(=O)O)cc2CN(C)C(=O)C1CC(=O)O
InChIInChI=1S/C15H16N2O6/c1-8(18)17-11-4-3-9(15(22)23)5-10(11)7-16(2)14(21)12(17)6-13(19)20/h3-5,12H,6-7H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyXTGKQLGOPWFXSI-UHFFFAOYSA-N
MW320.30 g/mol
LogP0.55
Rot. Bonds3

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

1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid (PubChem CID 18418893) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid
PubChem CID18418893
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid
SMILESCC(=O)N1c2ccc(C(=O)O)cc2CN(C)C(=O)C1CC(=O)O
InChIInChI=1S/C15H16N2O6/c1-8(18)17-11-4-3-9(15(22)23)5-10(11)7-16(2)14(21)12(17)6-13(19)20/h3-5,12H,6-7H2,1-2H3,(H,19,20)(H,22,23)
InChIKeyXTGKQLGOPWFXSI-UHFFFAOYSA-N
XLogP0.55
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid?
The IUPAC name of 1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid (CID 18418893) is 1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid.
What is the SMILES notation for 1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid?
The canonical SMILES for 1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid is CC(=O)N1c2ccc(C(=O)O)cc2CN(C)C(=O)C1CC(=O)O.
What is the InChIKey of 1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid?
The InChIKey is XTGKQLGOPWFXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-8(18)17-11-4-3-9(15(22)23)5-10(11)7-16(2)14(21)12(17)6-13(19)20/h3-5,12H,6-7H2,1-2H3,(H,19,20)(H,22,23).
What are the key properties of 1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid?
1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid has a molecular weight of 320.30 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-(carboxymethyl)-4-methyl-3-oxo-2,5-dihydro-1,4-benzodiazepine-7-carboxylic acid is sourced from PubChem (CID 18418893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).