4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one

C16H18N2O3 — CID 65363566

IUPAC4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2cccc(C#CCCO)c2)CCCN1
InChIInChI=1S/C16H18N2O3/c19-10-2-1-5-13-6-3-7-14(11-13)16(21)18-9-4-8-17-15(20)12-18/h3,6-7,11,19H,2,4,8-10,12H2,(H,17,20)
InChIKeyQRSQVGJSJXPMDI-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.38
Rot. Bonds2

About 4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one

4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one (PubChem CID 65363566) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one
PubChem CID65363566
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2cccc(C#CCCO)c2)CCCN1
InChIInChI=1S/C16H18N2O3/c19-10-2-1-5-13-6-3-7-14(11-13)16(21)18-9-4-8-17-15(20)12-18/h3,6-7,11,19H,2,4,8-10,12H2,(H,17,20)
InChIKeyQRSQVGJSJXPMDI-UHFFFAOYSA-N
XLogP0.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromobenzoyl)-1,4-diazepan-2-one
CID 62896483
[3-(4-hydroxybut-1-ynyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62968355
4-[3-chloro-4-(4-hydroxybut-1-ynyl)benzoyl]piperazin-2-one
CID 81289362
(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60815760
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
4-[5-(3-hydroxyprop-1-ynyl)pyridine-2-carbonyl]-1,4-diazepan-2-one
CID 65363470
4-(3-iodobenzoyl)piperazin-2-one
CID 10381947
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60815752
4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one
CID 65364125
4-(2,6-dimethylbenzoyl)-1,4-diazepan-2-one
CID 113258340
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone
CID 115999751
3-(3-oxopiperazine-1-carbonyl)benzaldehyde
CID 90105088

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one (CID 65363566) is 4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one is O=C1CN(C(=O)c2cccc(C#CCCO)c2)CCCN1.
What is the InChIKey of 4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one?
The InChIKey is QRSQVGJSJXPMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-10-2-1-5-13-6-3-7-14(11-13)16(21)18-9-4-8-17-15(20)12-18/h3,6-7,11,19H,2,4,8-10,12H2,(H,17,20).
What are the key properties of 4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one?
4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one has a molecular weight of 286.33 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxybut-1-ynyl)benzoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65363566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).