1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione

C16H15NO4 — CID 62024167

IUPAC1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione
SMILESO=C(CN1C(=O)CCCCC1=O)c1coc2ccccc12
InChIInChI=1S/C16H15NO4/c18-13(9-17-15(19)7-3-4-8-16(17)20)12-10-21-14-6-2-1-5-11(12)14/h1-2,5-6,10H,3-4,7-9H2
InChIKeyJCYUGXCPTRKDPW-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.54
Rot. Bonds3

About 1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione

1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione (PubChem CID 62024167) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione
PubChem CID62024167
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione
SMILESO=C(CN1C(=O)CCCCC1=O)c1coc2ccccc12
InChIInChI=1S/C16H15NO4/c18-13(9-17-15(19)7-3-4-8-16(17)20)12-10-21-14-6-2-1-5-11(12)14/h1-2,5-6,10H,3-4,7-9H2
InChIKeyJCYUGXCPTRKDPW-UHFFFAOYSA-N
XLogP2.54
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 65301721
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 62025100
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 62025761
1-(1-benzofuran-3-yl)-2-piperazin-1-ylethanone
CID 62052483
1-[2-(2-methylphenyl)-2-oxoethyl]azepane-2,7-dione
CID 62024351
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-3-ethylimidazol-2-one
CID 80580957
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]-6-methylpyridin-2-one
CID 62024555
1-(1-benzofuran-3-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62025341
CID 89242212
CID 89242212
1-(1-benzofuran-3-yl)-2-chloroethanone
CID 77174807
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(1-benzofuran-3-yl)ethanone
CID 65320067
1-(1-benzofuran-3-yl)-2-(4-methylazepan-1-yl)ethanone
CID 63623178

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione?
The IUPAC name of 1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione (CID 62024167) is 1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione is O=C(CN1C(=O)CCCCC1=O)c1coc2ccccc12.
What is the InChIKey of 1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione?
The InChIKey is JCYUGXCPTRKDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-13(9-17-15(19)7-3-4-8-16(17)20)12-10-21-14-6-2-1-5-11(12)14/h1-2,5-6,10H,3-4,7-9H2.
What are the key properties of 1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione?
1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione has a molecular weight of 285.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzofuran-3-yl)-2-oxoethyl]azepane-2,7-dione is sourced from PubChem (CID 62024167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).