4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile

C13H21N3O — CID 55135082

IUPAC4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(N2CCNC(=O)CC2)C1
InChIInChI=1S/C13H21N3O/c1-10-2-3-11(9-14)12(8-10)16-6-4-13(17)15-5-7-16/h10-12H,2-8H2,1H3,(H,15,17)
InChIKeyBSZWSCSFIJOVGZ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.14
Rot. Bonds1

About 4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile

4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile (PubChem CID 55135082) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile
PubChem CID55135082
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(N2CCNC(=O)CC2)C1
InChIInChI=1S/C13H21N3O/c1-10-2-3-11(9-14)12(8-10)16-6-4-13(17)15-5-7-16/h10-12H,2-8H2,1H3,(H,15,17)
InChIKeyBSZWSCSFIJOVGZ-UHFFFAOYSA-N
XLogP1.14
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile 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 4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile (CID 55135082) is 4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile is CC1CCC(C#N)C(N2CCNC(=O)CC2)C1.
What is the InChIKey of 4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is BSZWSCSFIJOVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10-2-3-11(9-14)12(8-10)16-6-4-13(17)15-5-7-16/h10-12H,2-8H2,1H3,(H,15,17).
What are the key properties of 4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile?
4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(5-oxo-1,4-diazepan-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 55135082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).