4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C22H27N3O4 — CID 137342765

IUPAC4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1cc(C)c2c(CC(=O)N3CCCN(C(=O)C4CNC(=O)C4)CC3)coc2c1
InChIInChI=1S/C22H27N3O4/c1-14-8-15(2)21-17(13-29-18(21)9-14)11-20(27)24-4-3-5-25(7-6-24)22(28)16-10-19(26)23-12-16/h8-9,13,16H,3-7,10-12H2,1-2H3,(H,23,26)
InChIKeyDDSACOPBFDUHIX-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.79
Rot. Bonds3

About 4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 137342765) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID137342765
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1cc(C)c2c(CC(=O)N3CCCN(C(=O)C4CNC(=O)C4)CC3)coc2c1
InChIInChI=1S/C22H27N3O4/c1-14-8-15(2)21-17(13-29-18(21)9-14)11-20(27)24-4-3-5-25(7-6-24)22(28)16-10-19(26)23-12-16/h8-9,13,16H,3-7,10-12H2,1-2H3,(H,23,26)
InChIKeyDDSACOPBFDUHIX-UHFFFAOYSA-N
XLogP1.79
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one with MolForge

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Related Compounds

4-(4-propanoyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78983335
1-(4-benzylpiperazin-1-yl)-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone
CID 18859351
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanone
CID 118770423
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 119069770
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
CID 110809409
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-(4,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride
CID 154901400
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 119067262
2-(4,6-dimethyl-1-benzofuran-3-yl)-1-[2-[(2S)-pyrrolidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 92601018
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 110809402
4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 78983107
7-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175645876
2-(4,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 18871909

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 137342765) is 4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is Cc1cc(C)c2c(CC(=O)N3CCCN(C(=O)C4CNC(=O)C4)CC3)coc2c1.
What is the InChIKey of 4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is DDSACOPBFDUHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14-8-15(2)21-17(13-29-18(21)9-14)11-20(27)24-4-3-5-25(7-6-24)22(28)16-10-19(26)23-12-16/h8-9,13,16H,3-7,10-12H2,1-2H3,(H,23,26).
What are the key properties of 4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 397.48 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 137342765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).