3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide

C13H11N3O — CID 153432811

IUPAC3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide
SMILESNC(=O)c1ccc2c(c1)=NC=CN1CC=CC=21
InChIInChI=1S/C13H11N3O/c14-13(17)9-3-4-10-11(8-9)15-5-7-16-6-1-2-12(10)16/h1-5,7-8H,6H2,(H2,14,17)
InChIKeyUZDBIORJCCVCKX-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.13
Rot. Bonds1

About 3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide

3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide (PubChem CID 153432811) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is 3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide.

Molecular Properties

Compound Name3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide
PubChem CID153432811
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC Name3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide
SMILESNC(=O)c1ccc2c(c1)=NC=CN1CC=CC=21
InChIInChI=1S/C13H11N3O/c14-13(17)9-3-4-10-11(8-9)15-5-7-16-6-1-2-12(10)16/h1-5,7-8H,6H2,(H2,14,17)
InChIKeyUZDBIORJCCVCKX-UHFFFAOYSA-N
XLogP-0.13
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide?
The IUPAC name of 3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide (CID 153432811) is 3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide.
What is the SMILES notation for 3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide?
The canonical SMILES for 3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide is NC(=O)c1ccc2c(c1)=NC=CN1CC=CC=21.
What is the InChIKey of 3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide?
The InChIKey is UZDBIORJCCVCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c14-13(17)9-3-4-10-11(8-9)15-5-7-16-6-1-2-12(10)16/h1-5,7-8H,6H2,(H2,14,17).
What are the key properties of 3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide?
3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide has a molecular weight of 225.25 g/mol, XLogP of -0.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyrrolo[1,2-d][1,4]benzodiazepine-9-carboxamide is sourced from PubChem (CID 153432811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).