1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone

C15H20FNO2 — CID 60667511

IUPAC1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCCCC2)cc1F
InChIInChI=1S/C15H20FNO2/c1-19-14-7-6-12(10-13(14)16)11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyAUGOGZAPYJUOBP-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.78
Rot. Bonds3

About 1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone

1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone (PubChem CID 60667511) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
PubChem CID60667511
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCCCC2)cc1F
InChIInChI=1S/C15H20FNO2/c1-19-14-7-6-12(10-13(14)16)11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyAUGOGZAPYJUOBP-UHFFFAOYSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azepan-1-yl)-2-(3-chloro-4-methoxyphenyl)ethanone
CID 110767076
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
2-(4-methoxy-3-propan-2-ylphenyl)-1-piperidin-1-ylethanone
CID 110767571
2-[1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidin-4-yl]acetic acid
CID 119178808
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99612260
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazine-2,6-dione
CID 66083020
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
(2R)-1-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79035338
4-[[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 17490595

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone (CID 60667511) is 1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCCCC2)cc1F.
What is the InChIKey of 1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
The InChIKey is AUGOGZAPYJUOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-19-14-7-6-12(10-13(14)16)11-15(18)17-8-4-2-3-5-9-17/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone?
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone has a molecular weight of 265.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone is sourced from PubChem (CID 60667511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).