4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one

C17H18N2O3 — CID 166219985

IUPAC4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one
SMILESCC1C(=O)NCCCN1C(=O)/C=C/c1cc2ccccc2o1
InChIInChI=1S/C17H18N2O3/c1-12-17(21)18-9-4-10-19(12)16(20)8-7-14-11-13-5-2-3-6-15(13)22-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,18,21)/b8-7+
InChIKeyAIGCSAYSWQKQQQ-BQYQJAHWSA-N
MW298.34 g/mol
LogP2.18
Rot. Bonds2

About 4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one

4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 166219985) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one
PubChem CID166219985
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one
SMILESCC1C(=O)NCCCN1C(=O)/C=C/c1cc2ccccc2o1
InChIInChI=1S/C17H18N2O3/c1-12-17(21)18-9-4-10-19(12)16(20)8-7-14-11-13-5-2-3-6-15(13)22-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,18,21)/b8-7+
InChIKeyAIGCSAYSWQKQQQ-BQYQJAHWSA-N
XLogP2.18
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-2-methylpiperidin-1-yl)-3-(1-benzofuran-2-yl)prop-2-en-1-one
CID 126786591
(E)-3-(1-benzofuran-2-yl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591841
4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
CID 76995618
(E)-3-(1-benzofuran-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 78838114
(E)-3-(1-benzofuran-2-yl)-1-[3-(2H-tetrazol-5-yl)thiomorpholin-4-yl]prop-2-en-1-one
CID 166224511
(E)-3-(1-benzofuran-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 110023820
methyl 3-(1-benzofuran-2-yl)prop-2-enoate
CID 1479261
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
CID 76995606
3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one
CID 72685653
(E)-N-(4-acetamidophenyl)-3-(1-benzofuran-2-yl)prop-2-enamide
CID 35049946
(3S)-3-methyl-4-[(1R,2R)-2-naphthalen-1-ylcyclopropanecarbonyl]-1,4-diazepan-2-one
CID 166287330
3-[3-(1-benzofuran-2-yl)prop-2-enoyl]-7-(diethylamino)chromen-2-one
CID 88769453

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one (CID 166219985) is 4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one is CC1C(=O)NCCCN1C(=O)/C=C/c1cc2ccccc2o1.
What is the InChIKey of 4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is AIGCSAYSWQKQQQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-17(21)18-9-4-10-19(12)16(20)8-7-14-11-13-5-2-3-6-15(13)22-14/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,18,21)/b8-7+.
What are the key properties of 4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one?
4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 298.34 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(1-benzofuran-2-yl)prop-2-enoyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 166219985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).