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

C21H24FNO2 — CID 90608788

IUPAC1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C21H24FNO2/c1-16-6-2-3-8-20(16)25-15-21(24)23-13-5-4-7-18(14-23)17-9-11-19(22)12-10-17/h2-3,6,8-12,18H,4-5,7,13-15H2,1H3
InChIKeyXMIQRTQKKOIASV-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.31
Rot. Bonds4

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

1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 90608788) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID90608788
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C21H24FNO2/c1-16-6-2-3-8-20(16)25-15-21(24)23-13-5-4-7-18(14-23)17-9-11-19(22)12-10-17/h2-3,6,8-12,18H,4-5,7,13-15H2,1H3
InChIKeyXMIQRTQKKOIASV-UHFFFAOYSA-N
XLogP4.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone with MolForge

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Related Compounds

1-[3-(4-fluorophenyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 90608786
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
3-chloro-1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608743
2-[3-[(3S)-1-[2-(2-methylphenoxy)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126433535
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 9335249
(3S)-1-[2-(5-fluoro-2-methylphenoxy)acetyl]piperidine-3-carboxamide
CID 99828110
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 121146535
1-(2-ethylpiperidin-1-yl)-2-(2-methylphenoxy)ethanone
CID 112977253

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone (CID 90608788) is 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is XMIQRTQKKOIASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-16-6-2-3-8-20(16)25-15-21(24)23-13-5-4-7-18(14-23)17-9-11-19(22)12-10-17/h2-3,6,8-12,18H,4-5,7,13-15H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone?
1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 341.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 90608788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).