pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide

C12H8N4O — CID 141025926

IUPACpyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide
SMILESNC(=O)c1ccc2ccc3nccc3c2nn1
InChIInChI=1S/C12H8N4O/c13-12(17)10-4-2-7-1-3-9-8(5-6-14-9)11(7)16-15-10/h1-6H,(H2,13,17)
InChIKeyHZMKVWLLAXOMPH-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.28
Rot. Bonds1

About pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide

pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide (PubChem CID 141025926) has the molecular formula C12H8N4O and a molecular weight of 224.22 g/mol. Its IUPAC name is pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Namepyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide
PubChem CID141025926
Molecular FormulaC12H8N4O
Molecular Weight224.22 g/mol
Exact Mass224.07
IUPAC Namepyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide
SMILESNC(=O)c1ccc2ccc3nccc3c2nn1
InChIInChI=1S/C12H8N4O/c13-12(17)10-4-2-7-1-3-9-8(5-6-14-9)11(7)16-15-10/h1-6H,(H2,13,17)
InChIKeyHZMKVWLLAXOMPH-UHFFFAOYSA-N
XLogP1.28
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide?
The IUPAC name of pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide (CID 141025926) is pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide.
What is the SMILES notation for pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide?
The canonical SMILES for pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide is NC(=O)c1ccc2ccc3nccc3c2nn1.
What is the InChIKey of pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide?
The InChIKey is HZMKVWLLAXOMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O/c13-12(17)10-4-2-7-1-3-9-8(5-6-14-9)11(7)16-15-10/h1-6H,(H2,13,17).
What are the key properties of pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide?
pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide has a molecular weight of 224.22 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolo[2,3-i][1,2]benzodiazepine-3-carboxamide is sourced from PubChem (CID 141025926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).