1,4-diazepan-6-one

C5H10N2O — CID 23090352

IUPAC1,4-diazepan-6-one
SMILESO=C1CNCCNC1
InChIInChI=1S/C5H10N2O/c8-5-3-6-1-2-7-4-5/h6-7H,1-4H2
InChIKeyXCAJGLRJDUVZRK-UHFFFAOYSA-N
MW114.15 g/mol
LogP-1.25
Rot. Bonds

About 1,4-diazepan-6-one

1,4-diazepan-6-one (PubChem CID 23090352) has the molecular formula C5H10N2O and a molecular weight of 114.15 g/mol. Its IUPAC name is 1,4-diazepan-6-one.

Molecular Properties

Compound Name1,4-diazepan-6-one
PubChem CID23090352
Molecular FormulaC5H10N2O
Molecular Weight114.15 g/mol
Exact Mass114.08
IUPAC Name1,4-diazepan-6-one
SMILESO=C1CNCCNC1
InChIInChI=1S/C5H10N2O/c8-5-3-6-1-2-7-4-5/h6-7H,1-4H2
InChIKeyXCAJGLRJDUVZRK-UHFFFAOYSA-N
XLogP-1.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.15
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,4-diazepan-6-one 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 1,4-diazepan-6-one?
The IUPAC name of 1,4-diazepan-6-one (CID 23090352) is 1,4-diazepan-6-one.
What is the SMILES notation for 1,4-diazepan-6-one?
The canonical SMILES for 1,4-diazepan-6-one is O=C1CNCCNC1.
What is the InChIKey of 1,4-diazepan-6-one?
The InChIKey is XCAJGLRJDUVZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O/c8-5-3-6-1-2-7-4-5/h6-7H,1-4H2.
What are the key properties of 1,4-diazepan-6-one?
1,4-diazepan-6-one has a molecular weight of 114.15 g/mol, XLogP of -1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-6-one is sourced from PubChem (CID 23090352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).