3-benzyl-1,4-diazepan-2-one

C12H16N2O — CID 78068532

IUPAC3-benzyl-1,4-diazepan-2-one
SMILESO=C1NCCCNC1Cc1ccccc1
InChIInChI=1S/C12H16N2O/c15-12-11(13-7-4-8-14-12)9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2,(H,14,15)
InChIKeyUCHOEUCVEUIWFO-UHFFFAOYSA-N
MW204.27 g/mol
LogP0.71
Rot. Bonds2

About 3-benzyl-1,4-diazepan-2-one

3-benzyl-1,4-diazepan-2-one (PubChem CID 78068532) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-benzyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-benzyl-1,4-diazepan-2-one
PubChem CID78068532
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-benzyl-1,4-diazepan-2-one
SMILESO=C1NCCCNC1Cc1ccccc1
InChIInChI=1S/C12H16N2O/c15-12-11(13-7-4-8-14-12)9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2,(H,14,15)
InChIKeyUCHOEUCVEUIWFO-UHFFFAOYSA-N
XLogP0.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(5S)-5-benzylimidazolidin-4-one
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trans-(6S,21S)-3,6,18,21-tetrabenzyl-1,4,7,16,19,22-hexazacyclotriacontane-2,5,8,17,20,23-hexone
CID 177459513
(3R)-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
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3-[(4-fluorophenyl)methyl]piperazin-2-one
CID 45037424
trans-(12S,17S)-12,17-dibenzyl-1,4,7-trioxa-10,13,16,19-tetrazacyclohenicosane-11,14,15,18-tetrone
CID 101211209
(3R)-3-benzylpiperazine-2,5-dione
CID 928691
(3R)-3-[[4-(4-methylphenyl)phenyl]methyl]piperazin-2-one
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(3S,5R)-3-benzyl-5-cyclohexylpiperazin-2-one
CID 132820338
(3S,5S)-3-benzyl-5-cyclohexylpiperazin-2-one
CID 132820346
2-benzyl-3-oxopiperidine-4-carbonitrile
CID 156632380
(7S)-7-benzyl-1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-6,9-dione
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,4-diazepan-2-one?
The IUPAC name of 3-benzyl-1,4-diazepan-2-one (CID 78068532) is 3-benzyl-1,4-diazepan-2-one.
What is the SMILES notation for 3-benzyl-1,4-diazepan-2-one?
The canonical SMILES for 3-benzyl-1,4-diazepan-2-one is O=C1NCCCNC1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1,4-diazepan-2-one?
The InChIKey is UCHOEUCVEUIWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c15-12-11(13-7-4-8-14-12)9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2,(H,14,15).
What are the key properties of 3-benzyl-1,4-diazepan-2-one?
3-benzyl-1,4-diazepan-2-one has a molecular weight of 204.27 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,4-diazepan-2-one is sourced from PubChem (CID 78068532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).