1-benzyl-3-(3-methoxyphenyl)azepan-2-one

C20H23NO2 — CID 20565337

IUPAC1-benzyl-3-(3-methoxyphenyl)azepan-2-one
SMILESCOc1cccc(C2CCCCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C20H23NO2/c1-23-18-11-7-10-17(14-18)19-12-5-6-13-21(20(19)22)15-16-8-3-2-4-9-16/h2-4,7-11,14,19H,5-6,12-13,15H2,1H3
InChIKeyQZRSVTPGZZWPED-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.99
Rot. Bonds4

About 1-benzyl-3-(3-methoxyphenyl)azepan-2-one

1-benzyl-3-(3-methoxyphenyl)azepan-2-one (PubChem CID 20565337) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxyphenyl)azepan-2-one.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxyphenyl)azepan-2-one
PubChem CID20565337
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1-benzyl-3-(3-methoxyphenyl)azepan-2-one
SMILESCOc1cccc(C2CCCCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C20H23NO2/c1-23-18-11-7-10-17(14-18)19-12-5-6-13-21(20(19)22)15-16-8-3-2-4-9-16/h2-4,7-11,14,19H,5-6,12-13,15H2,1H3
InChIKeyQZRSVTPGZZWPED-UHFFFAOYSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidin-2-one
CID 71687072
1-benzyl-3-(4-fluorophenyl)piperidin-2-one
CID 22733840
2-[3-[(3-methoxyphenyl)methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
CID 154744659
3-amino-1-benzyl-4-(3-methoxyphenyl)azetidin-2-one
CID 102537099
(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202205
(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide
CID 69011862
(3S)-1-benzyl-3-(methylamino)azepan-2-one
CID 58168871
3-[[(4S)-2-benzyl-4-(3-methoxyphenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzoic acid
CID 129457650
1-benzyl-3-[(3-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 10063941
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
1-benzyl-4-(3-hydroxyphenyl)piperidin-3-ol;1-benzyl-4-(3-methoxyphenyl)piperidin-3-ol
CID 161060195

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxyphenyl)azepan-2-one?
The IUPAC name of 1-benzyl-3-(3-methoxyphenyl)azepan-2-one (CID 20565337) is 1-benzyl-3-(3-methoxyphenyl)azepan-2-one.
What is the SMILES notation for 1-benzyl-3-(3-methoxyphenyl)azepan-2-one?
The canonical SMILES for 1-benzyl-3-(3-methoxyphenyl)azepan-2-one is COc1cccc(C2CCCCN(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 1-benzyl-3-(3-methoxyphenyl)azepan-2-one?
The InChIKey is QZRSVTPGZZWPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-23-18-11-7-10-17(14-18)19-12-5-6-13-21(20(19)22)15-16-8-3-2-4-9-16/h2-4,7-11,14,19H,5-6,12-13,15H2,1H3.
What are the key properties of 1-benzyl-3-(3-methoxyphenyl)azepan-2-one?
1-benzyl-3-(3-methoxyphenyl)azepan-2-one has a molecular weight of 309.41 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxyphenyl)azepan-2-one is sourced from PubChem (CID 20565337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).