(3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one

C15H21NO2 — CID 11831761

IUPAC(3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one
SMILESCOc1cccc([C@@]2(C)CCCCN(C)C2=O)c1
InChIInChI=1S/C15H21NO2/c1-15(9-4-5-10-16(2)14(15)17)12-7-6-8-13(11-12)18-3/h6-8,11H,4-5,9-10H2,1-3H3/t15-/m1/s1
InChIKeyHUUJWNFENMABRC-OAHLLOKOSA-N
MW247.34 g/mol
LogP2.60
Rot. Bonds2

About (3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one

(3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one (PubChem CID 11831761) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one.

Molecular Properties

Compound Name(3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one
PubChem CID11831761
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one
SMILESCOc1cccc([C@@]2(C)CCCCN(C)C2=O)c1
InChIInChI=1S/C15H21NO2/c1-15(9-4-5-10-16(2)14(15)17)12-7-6-8-13(11-12)18-3/h6-8,11H,4-5,9-10H2,1-3H3/t15-/m1/s1
InChIKeyHUUJWNFENMABRC-OAHLLOKOSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-3-(3-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 154955573
2-(3-methoxyphenyl)-2-methylcyclohexan-1-one
CID 20571960
2-(3-methoxyphenyl)-2-methylcyclopentan-1-one
CID 14565708
(5aR,8aS)-5a-(3-methoxyphenyl)-2-methyl-4,5,6,7,8,8a-hexahydro-3H-cyclopenta[c]azepin-1-one
CID 86736363
(3S)-3-(3-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 11264195
(3S)-1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 11416114
(3R)-3-(3-methoxyphenyl)-1,3-dimethylpiperidine
CID 129404218
(3S,6S,7aR)-6-(3-methoxyphenyl)-6-methyl-3-phenyl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 11186366
2-[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 1446395
1-(3-methoxyphenyl)cyclobutane-1-carbaldehyde
CID 83684685
1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042
1-[4-(3-methoxyphenyl)-1-methylpiperidin-4-yl]cyclooctan-1-ol
CID 13363428

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one?
The IUPAC name of (3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one (CID 11831761) is (3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one.
What is the SMILES notation for (3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one?
The canonical SMILES for (3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one is COc1cccc([C@@]2(C)CCCCN(C)C2=O)c1.
What is the InChIKey of (3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one?
The InChIKey is HUUJWNFENMABRC-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(9-4-5-10-16(2)14(15)17)12-7-6-8-13(11-12)18-3/h6-8,11H,4-5,9-10H2,1-3H3/t15-/m1/s1.
What are the key properties of (3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one?
(3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one has a molecular weight of 247.34 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-methoxyphenyl)-1,3-dimethylazepan-2-one is sourced from PubChem (CID 11831761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).