1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone

C21H24FNO3 — CID 90608786

IUPAC1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCCCC(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C21H24FNO3/c1-25-19-9-11-20(12-10-19)26-15-21(24)23-13-3-2-4-17(14-23)16-5-7-18(22)8-6-16/h5-12,17H,2-4,13-15H2,1H3
InChIKeyQUCPQFISGBQLMH-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.01
Rot. Bonds5

About 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone

1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 90608786) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID90608786
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCCCC(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C21H24FNO3/c1-25-19-9-11-20(12-10-19)26-15-21(24)23-13-3-2-4-17(14-23)16-5-7-18(22)8-6-16/h5-12,17H,2-4,13-15H2,1H3
InChIKeyQUCPQFISGBQLMH-UHFFFAOYSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 90608788
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 121146535
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
methyl 1-[2-(4-fluorophenoxy)acetyl]piperidine-3-carboxylate
CID 78918965
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
3-chloro-1-[3-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 121146937
(3R)-3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]azepane-1-carboxamide
CID 99903053
1-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]-2-phenylmethoxyethanone
CID 99876857
2-(2-methoxyphenyl)-1-[3-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 121147128
N-[2-[3-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]acetamide
CID 121147120
cyclopropyl-[(3S)-3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 99883367
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 90608786) is 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCCCC(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is QUCPQFISGBQLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-25-19-9-11-20(12-10-19)26-15-21(24)23-13-3-2-4-17(14-23)16-5-7-18(22)8-6-16/h5-12,17H,2-4,13-15H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 357.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 90608786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).