1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one

C17H21ClN2O2 — CID 26274840

IUPAC1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)CCC1=O
InChIInChI=1S/C17H21ClN2O2/c1-2-19-11-12-20(10-7-15(19)21)16(22)17(8-9-17)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3
InChIKeyKMVLNHFFKIWDPD-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.45
Rot. Bonds3

About 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one

1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one (PubChem CID 26274840) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one
PubChem CID26274840
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)CCC1=O
InChIInChI=1S/C17H21ClN2O2/c1-2-19-11-12-20(10-7-15(19)21)16(22)17(8-9-17)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3
InChIKeyKMVLNHFFKIWDPD-UHFFFAOYSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-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-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one (CID 26274840) is 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one is CCN1CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)CCC1=O.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one?
The InChIKey is KMVLNHFFKIWDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-2-19-11-12-20(10-7-15(19)21)16(22)17(8-9-17)13-3-5-14(18)6-4-13/h3-6H,2,7-12H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one?
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one has a molecular weight of 320.82 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 26274840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).