7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one

C17H13N3O — CID 21065245

IUPAC7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=NCC(=O)N2C
InChIInChI=1S/C17H13N3O/c1-3-12-7-8-15-13(10-12)17(14-6-4-5-9-18-14)19-11-16(21)20(15)2/h1,4-10H,11H2,2H3
InChIKeyKWVJEJQIWDHRNJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.88
Rot. Bonds1

About 7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one

7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 21065245) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
PubChem CID21065245
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=NCC(=O)N2C
InChIInChI=1S/C17H13N3O/c1-3-12-7-8-15-13(10-12)17(14-6-4-5-9-18-14)19-11-16(21)20(15)2/h1,4-10H,11H2,2H3
InChIKeyKWVJEJQIWDHRNJ-UHFFFAOYSA-N
XLogP1.88
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-ethynyl-1-methyl-5-pyridin-2-yl-3H-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-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one (CID 21065245) is 7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one is C#Cc1ccc2c(c1)C(c1ccccn1)=NCC(=O)N2C.
What is the InChIKey of 7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is KWVJEJQIWDHRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-3-12-7-8-15-13(10-12)17(14-6-4-5-9-18-14)19-11-16(21)20(15)2/h1,4-10H,11H2,2H3.
What are the key properties of 7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one?
7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 275.31 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 21065245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).