1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one

C12H18N2O3 — CID 97181570

IUPAC1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2CC2)CCN1C[C@@H]1CO1
InChIInChI=1S/C12H18N2O3/c15-11-3-4-13(12(16)9-1-2-9)5-6-14(11)7-10-8-17-10/h9-10H,1-8H2/t10-/m1/s1
InChIKeyZZKCRSMSTRDFRH-SNVBAGLBSA-N
MW238.29 g/mol
LogP-0.14
Rot. Bonds3

About 1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one

1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one (PubChem CID 97181570) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one
PubChem CID97181570
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2CC2)CCN1C[C@@H]1CO1
InChIInChI=1S/C12H18N2O3/c15-11-3-4-13(12(16)9-1-2-9)5-6-14(11)7-10-8-17-10/h9-10H,1-8H2/t10-/m1/s1
InChIKeyZZKCRSMSTRDFRH-SNVBAGLBSA-N
XLogP-0.14
TPSA53.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-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-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one (CID 97181570) is 1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)C2CC2)CCN1C[C@@H]1CO1.
What is the InChIKey of 1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is ZZKCRSMSTRDFRH-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-11-3-4-13(12(16)9-1-2-9)5-6-14(11)7-10-8-17-10/h9-10H,1-8H2/t10-/m1/s1.
What are the key properties of 1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one?
1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 238.29 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropanecarbonyl)-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 97181570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).