7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C19H16N2O — CID 170380318

IUPAC7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC#Cc1ccc2c(c1)C(c1ccccc1C)=NC(C)C(=O)N2
InChIInChI=1S/C19H16N2O/c1-4-14-9-10-17-16(11-14)18(20-13(3)19(22)21-17)15-8-6-5-7-12(15)2/h1,5-11,13H,2-3H3,(H,21,22)
InChIKeyIILYBBRKWZWBTE-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.15
Rot. Bonds1

About 7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 170380318) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is 7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID170380318
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC#Cc1ccc2c(c1)C(c1ccccc1C)=NC(C)C(=O)N2
InChIInChI=1S/C19H16N2O/c1-4-14-9-10-17-16(11-14)18(20-13(3)19(22)21-17)15-8-6-5-7-12(15)2/h1,5-11,13H,2-3H3,(H,21,22)
InChIKeyIILYBBRKWZWBTE-UHFFFAOYSA-N
XLogP3.15
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one 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 7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 170380318) is 7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is C#Cc1ccc2c(c1)C(c1ccccc1C)=NC(C)C(=O)N2.
What is the InChIKey of 7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is IILYBBRKWZWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O/c1-4-14-9-10-17-16(11-14)18(20-13(3)19(22)21-17)15-8-6-5-7-12(15)2/h1,5-11,13H,2-3H3,(H,21,22).
What are the key properties of 7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 288.35 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-3-methyl-5-(2-methylphenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 170380318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).