1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one

C14H17FN2O3 — CID 62045227

IUPAC1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CCOc2ccc(F)cc2)CCN1
InChIInChI=1S/C14H17FN2O3/c15-11-1-3-12(4-2-11)20-10-6-14(19)17-8-5-13(18)16-7-9-17/h1-4H,5-10H2,(H,16,18)
InChIKeyYZAKBWANIUZQAQ-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.94
Rot. Bonds4

About 1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one

1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one (PubChem CID 62045227) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one
PubChem CID62045227
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CCOc2ccc(F)cc2)CCN1
InChIInChI=1S/C14H17FN2O3/c15-11-1-3-12(4-2-11)20-10-6-14(19)17-8-5-13(18)16-7-9-17/h1-4H,5-10H2,(H,16,18)
InChIKeyYZAKBWANIUZQAQ-UHFFFAOYSA-N
XLogP0.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-fluorophenoxy)propanoyl]-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

Related Compounds

3-(4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 39256403
4-[2-(4-fluorophenoxy)acetyl]piperazin-2-one
CID 31095507
1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one
CID 62046956
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-1-one
CID 134005471
1-[2-(4-fluorophenoxy)-2-methylpropanoyl]-1,4-diazepan-5-one
CID 62046418
3-(4-fluorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370418
1-piperazin-1-yl-3-(4-propanoylphenoxy)propan-1-one
CID 82147379
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
CID 119636122
2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
CID 110727933
1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one
CID 62045555
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 110798374
2-[4-(4-fluorobenzoyl)phenoxy]-1-piperazin-1-ylethanone
CID 167771023

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one (CID 62045227) is 1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)CCOc2ccc(F)cc2)CCN1.
What is the InChIKey of 1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one?
The InChIKey is YZAKBWANIUZQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-11-1-3-12(4-2-11)20-10-6-14(19)17-8-5-13(18)16-7-9-17/h1-4H,5-10H2,(H,16,18).
What are the key properties of 1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one?
1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one has a molecular weight of 280.30 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62045227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).