3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile

C23H17N3O — CID 22224626

IUPAC3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)NC(=O)CC(c2cccc(C#N)c2)=N3)cc1
InChIInChI=1S/C23H17N3O/c1-15-5-7-17(8-6-15)18-9-10-20-22(12-18)26-23(27)13-21(25-20)19-4-2-3-16(11-19)14-24/h2-12H,13H2,1H3,(H,26,27)
InChIKeyINDDFSSDCUJZOU-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.00
Rot. Bonds2

About 3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile

3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (PubChem CID 22224626) has the molecular formula C23H17N3O and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
PubChem CID22224626
Molecular FormulaC23H17N3O
Molecular Weight351.41 g/mol
Exact Mass351.14
IUPAC Name3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile
SMILESCc1ccc(-c2ccc3c(c2)NC(=O)CC(c2cccc(C#N)c2)=N3)cc1
InChIInChI=1S/C23H17N3O/c1-15-5-7-17(8-6-15)18-9-10-20-22(12-18)26-23(27)13-21(25-20)19-4-2-3-16(11-19)14-24/h2-12H,13H2,1H3,(H,26,27)
InChIKeyINDDFSSDCUJZOU-UHFFFAOYSA-N
XLogP5.00
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile 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 3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The IUPAC name of 3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile (CID 22224626) is 3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile.
What is the SMILES notation for 3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The canonical SMILES for 3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is Cc1ccc(-c2ccc3c(c2)NC(=O)CC(c2cccc(C#N)c2)=N3)cc1.
What is the InChIKey of 3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
The InChIKey is INDDFSSDCUJZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O/c1-15-5-7-17(8-6-15)18-9-10-20-22(12-18)26-23(27)13-21(25-20)19-4-2-3-16(11-19)14-24/h2-12H,13H2,1H3,(H,26,27).
What are the key properties of 3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile?
3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile has a molecular weight of 351.41 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-methylphenyl)-2-oxo-1,3-dihydro-1,5-benzodiazepin-4-yl]benzonitrile is sourced from PubChem (CID 22224626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).