3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid

C14H15N3O3 — CID 84641869

IUPAC3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
SMILESCN1C(=O)CCN(CCC(=O)O)c2ccc(C#N)cc21
InChIInChI=1S/C14H15N3O3/c1-16-12-8-10(9-15)2-3-11(12)17(6-4-13(16)18)7-5-14(19)20/h2-3,8H,4-7H2,1H3,(H,19,20)
InChIKeyRNIYVUMRHDIHPV-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.21
Rot. Bonds3

About 3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid

3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid (PubChem CID 84641869) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
PubChem CID84641869
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
SMILESCN1C(=O)CCN(CCC(=O)O)c2ccc(C#N)cc21
InChIInChI=1S/C14H15N3O3/c1-16-12-8-10(9-15)2-3-11(12)17(6-4-13(16)18)7-5-14(19)20/h2-3,8H,4-7H2,1H3,(H,19,20)
InChIKeyRNIYVUMRHDIHPV-UHFFFAOYSA-N
XLogP1.21
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic 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

3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84633049
5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile
CID 84631294
3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84646211
1,5-dimethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
CID 70656402
1-(2-cyanoethyl)-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117031604
3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84643392
4-(6-cyano-3,4-dihydro-2H-quinoxalin-1-yl)butanoic acid
CID 117031643
3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84640168
1-(2-aminoethyl)-7-chloro-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 84635046
3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propanoic acid
CID 82116153
1-cyclopropyl-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117007213
4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid
CID 117031059

Frequently Asked Questions

What is the IUPAC name of 3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid?
The IUPAC name of 3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid (CID 84641869) is 3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid.
What is the SMILES notation for 3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid?
The canonical SMILES for 3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid is CN1C(=O)CCN(CCC(=O)O)c2ccc(C#N)cc21.
What is the InChIKey of 3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid?
The InChIKey is RNIYVUMRHDIHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-16-12-8-10(9-15)2-3-11(12)17(6-4-13(16)18)7-5-14(19)20/h2-3,8H,4-7H2,1H3,(H,19,20).
What are the key properties of 3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid?
3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid is sourced from PubChem (CID 84641869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).