3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile

C15H19N3O — CID 6499872

IUPAC3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile
SMILESN#CCCN1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C15H19N3O/c16-8-4-9-18-12-11-17(10-7-15(18)19)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7,9-13H2
InChIKeyLNBZRERAMRZVOL-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.63
Rot. Bonds4

About 3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile

3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile (PubChem CID 6499872) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile
PubChem CID6499872
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile
SMILESN#CCCN1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C15H19N3O/c16-8-4-9-18-12-11-17(10-7-15(18)19)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7,9-13H2
InChIKeyLNBZRERAMRZVOL-UHFFFAOYSA-N
XLogP1.63
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile 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 3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile?
The IUPAC name of 3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile (CID 6499872) is 3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile?
The canonical SMILES for 3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile is N#CCCN1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile?
The InChIKey is LNBZRERAMRZVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c16-8-4-9-18-12-11-17(10-7-15(18)19)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7,9-13H2.
What are the key properties of 3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile?
3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile has a molecular weight of 257.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyl-7-oxo-1,4-diazepan-1-yl)propanenitrile is sourced from PubChem (CID 6499872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).