7-(3-methoxyphenyl)azepan-2-one

C13H17NO2 — CID 12665502

IUPAC7-(3-methoxyphenyl)azepan-2-one
SMILESCOc1cccc(C2CCCCC(=O)N2)c1
InChIInChI=1S/C13H17NO2/c1-16-11-6-4-5-10(9-11)12-7-2-3-8-13(15)14-12/h4-6,9,12H,2-3,7-8H2,1H3,(H,14,15)
InChIKeyVJVYZECAVLMUCV-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.43
Rot. Bonds2

About 7-(3-methoxyphenyl)azepan-2-one

7-(3-methoxyphenyl)azepan-2-one (PubChem CID 12665502) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 7-(3-methoxyphenyl)azepan-2-one.

Molecular Properties

Compound Name7-(3-methoxyphenyl)azepan-2-one
PubChem CID12665502
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name7-(3-methoxyphenyl)azepan-2-one
SMILESCOc1cccc(C2CCCCC(=O)N2)c1
InChIInChI=1S/C13H17NO2/c1-16-11-6-4-5-10(9-11)12-7-2-3-8-13(15)14-12/h4-6,9,12H,2-3,7-8H2,1H3,(H,14,15)
InChIKeyVJVYZECAVLMUCV-UHFFFAOYSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(3-methoxyphenyl)piperidine-2,4-dione
CID 83822055
8-(3-propan-2-ylphenyl)azocan-2-one
CID 165492305
3-(3-methoxyphenyl)cycloheptan-1-one
CID 64505032
(7R)-7-(2,6-dimethoxyphenyl)azepan-2-one
CID 129395184
(2R)-2-(3-methoxyphenyl)cyclobutan-1-one
CID 129415891
2-(3-methoxyphenyl)piperidin-3-one;hydrochloride
CID 115044474
(2R,5S)-2-(3-methoxyphenyl)-5-methylpiperidine
CID 169114751
(NZ)-N-[2-(3-methoxyphenyl)cyclohexylidene]hydroxylamine
CID 6183979
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
2-(3-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3518448
3-cyclopentyl-2-(3-methoxyphenyl)imidazolidin-4-one
CID 83242750
7-(4-propan-2-ylphenyl)azepan-2-one
CID 165499164

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxyphenyl)azepan-2-one?
The IUPAC name of 7-(3-methoxyphenyl)azepan-2-one (CID 12665502) is 7-(3-methoxyphenyl)azepan-2-one.
What is the SMILES notation for 7-(3-methoxyphenyl)azepan-2-one?
The canonical SMILES for 7-(3-methoxyphenyl)azepan-2-one is COc1cccc(C2CCCCC(=O)N2)c1.
What is the InChIKey of 7-(3-methoxyphenyl)azepan-2-one?
The InChIKey is VJVYZECAVLMUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-11-6-4-5-10(9-11)12-7-2-3-8-13(15)14-12/h4-6,9,12H,2-3,7-8H2,1H3,(H,14,15).
What are the key properties of 7-(3-methoxyphenyl)azepan-2-one?
7-(3-methoxyphenyl)azepan-2-one has a molecular weight of 219.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxyphenyl)azepan-2-one is sourced from PubChem (CID 12665502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).