2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid

C13H16N2O3 — CID 54144587

IUPAC2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
SMILESCc1ccc2c(c1)CN(C)C(=O)C(CC(=O)O)N2
InChIInChI=1S/C13H16N2O3/c1-8-3-4-10-9(5-8)7-15(2)13(18)11(14-10)6-12(16)17/h3-5,11,14H,6-7H2,1-2H3,(H,16,17)
InChIKeyJTFSJWCYANWLDJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.22
Rot. Bonds2

About 2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid

2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid (PubChem CID 54144587) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
PubChem CID54144587
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
SMILESCc1ccc2c(c1)CN(C)C(=O)C(CC(=O)O)N2
InChIInChI=1S/C13H16N2O3/c1-8-3-4-10-9(5-8)7-15(2)13(18)11(14-10)6-12(16)17/h3-5,11,14H,6-7H2,1-2H3,(H,16,17)
InChIKeyJTFSJWCYANWLDJ-UHFFFAOYSA-N
XLogP1.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic 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

2-(7-bromo-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 57221280
2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid
CID 20616168
2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 23297768
2-[7-[bis(2-piperidin-4-ylethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 19591958
2-[4-methyl-7-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20871404
2-[7-[1H-benzimidazol-2-yl(2-hydroxyethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 18378722
2-(carboxymethyl)-4-(2-cyclohexylethyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepine-7-carboxylic acid
CID 23297795
2-[4-methyl-7-[2-methyl-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]propanoyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 20616189
2-(6-chloro-4-methyl-3-oxo-1,2-dihydroquinoxalin-2-yl)acetic acid
CID 84635455
methyl 2-[(2R)-7-methyl-4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 59054805
2-[(2S)-7-[6-aminohexyl(1H-benzimidazol-2-ylmethyl)carbamoyl]-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 59061465
2-(4-methyl-3-oxo-1,2-dihydroquinoxalin-2-yl)acetic acid
CID 22064901

Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The IUPAC name of 2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid (CID 54144587) is 2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid.
What is the SMILES notation for 2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The canonical SMILES for 2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid is Cc1ccc2c(c1)CN(C)C(=O)C(CC(=O)O)N2.
What is the InChIKey of 2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
The InChIKey is JTFSJWCYANWLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-3-4-10-9(5-8)7-15(2)13(18)11(14-10)6-12(16)17/h3-5,11,14H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid?
2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid has a molecular weight of 248.28 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetic acid is sourced from PubChem (CID 54144587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).