2H-benzo[b][1,4]benzodiazepine-2-carboxamide

C14H11N3O — CID 69165388

IUPAC2H-benzo[b][1,4]benzodiazepine-2-carboxamide
SMILESNC(=O)C1C=CC2=NC=c3ccccc3=NC2=C1
InChIInChI=1S/C14H11N3O/c15-14(18)9-5-6-12-13(7-9)17-11-4-2-1-3-10(11)8-16-12/h1-9H,(H2,15,18)
InChIKeyYAVAKMXMKLSNEH-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.05
Rot. Bonds1

About 2H-benzo[b][1,4]benzodiazepine-2-carboxamide

2H-benzo[b][1,4]benzodiazepine-2-carboxamide (PubChem CID 69165388) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 2H-benzo[b][1,4]benzodiazepine-2-carboxamide.

Molecular Properties

Compound Name2H-benzo[b][1,4]benzodiazepine-2-carboxamide
PubChem CID69165388
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name2H-benzo[b][1,4]benzodiazepine-2-carboxamide
SMILESNC(=O)C1C=CC2=NC=c3ccccc3=NC2=C1
InChIInChI=1S/C14H11N3O/c15-14(18)9-5-6-12-13(7-9)17-11-4-2-1-3-10(11)8-16-12/h1-9H,(H2,15,18)
InChIKeyYAVAKMXMKLSNEH-UHFFFAOYSA-N
XLogP0.05
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2H-benzo[b][1,4]benzodiazepine-2-carboxamide 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 2H-benzo[b][1,4]benzodiazepine-2-carboxamide?
The IUPAC name of 2H-benzo[b][1,4]benzodiazepine-2-carboxamide (CID 69165388) is 2H-benzo[b][1,4]benzodiazepine-2-carboxamide.
What is the SMILES notation for 2H-benzo[b][1,4]benzodiazepine-2-carboxamide?
The canonical SMILES for 2H-benzo[b][1,4]benzodiazepine-2-carboxamide is NC(=O)C1C=CC2=NC=c3ccccc3=NC2=C1.
What is the InChIKey of 2H-benzo[b][1,4]benzodiazepine-2-carboxamide?
The InChIKey is YAVAKMXMKLSNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c15-14(18)9-5-6-12-13(7-9)17-11-4-2-1-3-10(11)8-16-12/h1-9H,(H2,15,18).
What are the key properties of 2H-benzo[b][1,4]benzodiazepine-2-carboxamide?
2H-benzo[b][1,4]benzodiazepine-2-carboxamide has a molecular weight of 237.26 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzo[b][1,4]benzodiazepine-2-carboxamide is sourced from PubChem (CID 69165388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).