1-phenacyl-1,4-diazepan-5-one

C13H16N2O2 — CID 63004139

IUPAC1-phenacyl-1,4-diazepan-5-one
SMILESO=C1CCN(CC(=O)c2ccccc2)CCN1
InChIInChI=1S/C13H16N2O2/c16-12(11-4-2-1-3-5-11)10-15-8-6-13(17)14-7-9-15/h1-5H,6-10H2,(H,14,17)
InChIKeyRXWWDENYEPMCJX-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.69
Rot. Bonds3

About 1-phenacyl-1,4-diazepan-5-one

1-phenacyl-1,4-diazepan-5-one (PubChem CID 63004139) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-phenacyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-phenacyl-1,4-diazepan-5-one
PubChem CID63004139
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-phenacyl-1,4-diazepan-5-one
SMILESO=C1CCN(CC(=O)c2ccccc2)CCN1
InChIInChI=1S/C13H16N2O2/c16-12(11-4-2-1-3-5-11)10-15-8-6-13(17)14-7-9-15/h1-5H,6-10H2,(H,14,17)
InChIKeyRXWWDENYEPMCJX-UHFFFAOYSA-N
XLogP0.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3,4-dimethylphenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63003974
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63004144
1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one
CID 63002735
1-[2-(furan-2-yl)-2-oxoethyl]-1,4-diazepan-5-one
CID 63002909
2-(4-benzhydrylidenepiperidin-1-yl)-1-phenylethanone
CID 110183664
4-[2-(4-hydroxyphenyl)-2-oxoethyl]piperazin-2-one
CID 60680436
4-[2-(3-fluorophenyl)-2-oxoethyl]piperazin-2-one
CID 60680435
1-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-1,4-diazepan-5-one
CID 55133730
4-[2-(3-methylphenyl)-2-oxoethyl]piperazin-2-one
CID 62052117
2-(5-oxo-1,4-diazepan-1-yl)acetohydrazide
CID 63582967
3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
CID 77006071
1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one
CID 63003978

Frequently Asked Questions

What is the IUPAC name of 1-phenacyl-1,4-diazepan-5-one?
The IUPAC name of 1-phenacyl-1,4-diazepan-5-one (CID 63004139) is 1-phenacyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-phenacyl-1,4-diazepan-5-one?
The canonical SMILES for 1-phenacyl-1,4-diazepan-5-one is O=C1CCN(CC(=O)c2ccccc2)CCN1.
What is the InChIKey of 1-phenacyl-1,4-diazepan-5-one?
The InChIKey is RXWWDENYEPMCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-12(11-4-2-1-3-5-11)10-15-8-6-13(17)14-7-9-15/h1-5H,6-10H2,(H,14,17).
What are the key properties of 1-phenacyl-1,4-diazepan-5-one?
1-phenacyl-1,4-diazepan-5-one has a molecular weight of 232.28 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenacyl-1,4-diazepan-5-one is sourced from PubChem (CID 63004139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).