(3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide

C13H15N3O2 — CID 69403962

IUPAC(3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide
SMILESNC(=O)[C@@H]1NC(=O)[C@@H]2CCCN2c2ccccc21
InChIInChI=1S/C13H15N3O2/c14-12(17)11-8-4-1-2-5-9(8)16-7-3-6-10(16)13(18)15-11/h1-2,4-5,10-11H,3,6-7H2,(H2,14,17)(H,15,18)/t10-,11+/m0/s1
InChIKeyGNWACHHXAFWUMP-WDEREUQCSA-N
MW245.28 g/mol
LogP0.31
Rot. Bonds1

About (3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide

(3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide (PubChem CID 69403962) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide.

Molecular Properties

Compound Name(3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide
PubChem CID69403962
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide
SMILESNC(=O)[C@@H]1NC(=O)[C@@H]2CCCN2c2ccccc21
InChIInChI=1S/C13H15N3O2/c14-12(17)11-8-4-1-2-5-9(8)16-7-3-6-10(16)13(18)15-11/h1-2,4-5,10-11H,3,6-7H2,(H2,14,17)(H,15,18)/t10-,11+/m0/s1
InChIKeyGNWACHHXAFWUMP-WDEREUQCSA-N
XLogP0.31
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide?
The IUPAC name of (3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide (CID 69403962) is (3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide.
What is the SMILES notation for (3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide?
The canonical SMILES for (3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide is NC(=O)[C@@H]1NC(=O)[C@@H]2CCCN2c2ccccc21.
What is the InChIKey of (3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide?
The InChIKey is GNWACHHXAFWUMP-WDEREUQCSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-12(17)11-8-4-1-2-5-9(8)16-7-3-6-10(16)13(18)15-11/h1-2,4-5,10-11H,3,6-7H2,(H2,14,17)(H,15,18)/t10-,11+/m0/s1.
What are the key properties of (3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide?
(3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide has a molecular weight of 245.28 g/mol, XLogP of 0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R)-4-oxo-1,2,3,3a,5,6-hexahydropyrrolo[1,2-a][1,4]benzodiazepine-6-carboxamide is sourced from PubChem (CID 69403962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).