3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one

C22H25NO3 — CID 112845995

IUPAC3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCCCCC2c2ccccc2)oc2c1C(=O)CCC2
InChIInChI=1S/C22H25NO3/c1-15-20-18(24)12-8-13-19(20)26-21(15)22(25)23-14-7-3-6-11-17(23)16-9-4-2-5-10-16/h2,4-5,9-10,17H,3,6-8,11-14H2,1H3
InChIKeyCOGFUCZCOMDKEV-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.86
Rot. Bonds2

About 3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one

3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 112845995) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID112845995
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCCCCC2c2ccccc2)oc2c1C(=O)CCC2
InChIInChI=1S/C22H25NO3/c1-15-20-18(24)12-8-13-19(20)26-21(15)22(25)23-14-7-3-6-11-17(23)16-9-4-2-5-10-16/h2,4-5,9-10,17H,3,6-8,11-14H2,1H3
InChIKeyCOGFUCZCOMDKEV-UHFFFAOYSA-N
XLogP4.86
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1-aminoethyl)piperidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 119435995
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
2-[(3R)-3-aminopyrrolidine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one;hydrochloride
CID 119411169
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
(4-aminophenyl)-(2-phenylazepan-1-yl)methanone;hydrochloride
CID 119737788
2-methyl-3-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-6,7-dihydro-5H-1-benzofuran-4-one
CID 125157233
2-[4-(2,5-dimethylfuran-3-carbonyl)piperazine-1-carbonyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-one
CID 138994939
2-[5-(2-phenylpiperidine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19482706
3-methyl-2-(2-pyridin-4-ylpyrrolidine-1-carbonyl)-1,5,6,7-tetrahydroindol-4-one
CID 47021078
5-[[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246315
1-(2-phenylpiperidin-1-yl)ethanethione
CID 150861838
6-methyl-3-(2-phenylpyrrolidine-1-carbonyl)-1H-pyridin-2-one
CID 86768761

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one (CID 112845995) is 3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one is Cc1c(C(=O)N2CCCCCC2c2ccccc2)oc2c1C(=O)CCC2.
What is the InChIKey of 3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is COGFUCZCOMDKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-15-20-18(24)12-8-13-19(20)26-21(15)22(25)23-14-7-3-6-11-17(23)16-9-4-2-5-10-16/h2,4-5,9-10,17H,3,6-8,11-14H2,1H3.
What are the key properties of 3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one?
3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 351.45 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phenylazepane-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 112845995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).