(3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one

C13H17NO2 — CID 86314765

IUPAC(3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one
SMILESCN1CCCC[C@@H](c2cccc(O)c2)C1=O
InChIInChI=1S/C13H17NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h4-6,9,12,15H,2-3,7-8H2,1H3/t12-/m0/s1
InChIKeyIBNKFKLIUOMAQB-LBPRGKRZSA-N
MW219.28 g/mol
LogP2.12
Rot. Bonds1

About (3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one

(3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one (PubChem CID 86314765) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one.

Molecular Properties

Compound Name(3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one
PubChem CID86314765
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one
SMILESCN1CCCC[C@@H](c2cccc(O)c2)C1=O
InChIInChI=1S/C13H17NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h4-6,9,12,15H,2-3,7-8H2,1H3/t12-/m0/s1
InChIKeyIBNKFKLIUOMAQB-LBPRGKRZSA-N
XLogP2.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(3-hydroxyphenyl)-1-methylpiperidin-3-ol
CID 105460356
3-cyclohexylphenol
CID 16036
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3-(1-propan-2-ylazepan-4-yl)phenol
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3-[1-(3-hydroxyphenyl)ethylamino]-1-methylpyrrolidin-2-one
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2-(3-hydroxyphenyl)pyrrolidine-1-carbaldehyde
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3-(3-hydroxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
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(4S)-1-[2-(dimethylamino)ethyl]-4-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]pyrrolidin-2-one
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4-[(1S)-1-amino-1-(3-methylimidazol-4-yl)ethyl]-2-[3-[(3S)-1-methyl-2-oxoazepan-3-yl]phenoxy]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one?
The IUPAC name of (3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one (CID 86314765) is (3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one.
What is the SMILES notation for (3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one?
The canonical SMILES for (3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one is CN1CCCC[C@@H](c2cccc(O)c2)C1=O.
What is the InChIKey of (3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one?
The InChIKey is IBNKFKLIUOMAQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h4-6,9,12,15H,2-3,7-8H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one?
(3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one has a molecular weight of 219.28 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-hydroxyphenyl)-1-methylazepan-2-one is sourced from PubChem (CID 86314765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).