1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone

C14H18FNO2 — CID 62974493

IUPAC1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCCOC(C)C1
InChIInChI=1S/C14H18FNO2/c1-10-9-16(7-4-8-18-10)13-6-3-5-12(15)14(13)11(2)17/h3,5-6,10H,4,7-9H2,1-2H3
InChIKeyCFEKXCYMDKWXJT-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.64
Rot. Bonds2

About 1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone

1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone (PubChem CID 62974493) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone
PubChem CID62974493
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone
SMILESCC(=O)c1c(F)cccc1N1CCCOC(C)C1
InChIInChI=1S/C14H18FNO2/c1-10-9-16(7-4-8-18-10)13-6-3-5-12(15)14(13)11(2)17/h3,5-6,10H,4,7-9H2,1-2H3
InChIKeyCFEKXCYMDKWXJT-UHFFFAOYSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-fluoro-2-nitrophenyl)-2-methyl-1,4-oxazepane
CID 55141737
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]ethanone
CID 63151021
1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 55153158
1-[2-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]-6-fluorophenyl]ethanone
CID 95175510
(3S)-1-(2-acetyl-3-fluorophenyl)pyrrolidine-3-carboxamide
CID 94434168
1-[2-fluoro-6-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 112692568
1-[2-fluoro-6-(1,4-thiazepan-4-yl)phenyl]ethanone
CID 61419831
1-[2-fluoro-6-(3-pyrazol-1-ylpiperidin-1-yl)phenyl]ethanone
CID 133275817
1-[3-fluoro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol
CID 114059166
1-(2-fluoro-6-thiomorpholin-4-ylphenyl)ethanone
CID 28787522
2-chloro-6-(2-methyl-1,4-oxazepan-4-yl)benzenecarboximidamide
CID 62972678
1-[2-fluoro-6-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)phenyl]ethanone
CID 71919483

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone (CID 62974493) is 1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone is CC(=O)c1c(F)cccc1N1CCCOC(C)C1.
What is the InChIKey of 1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone?
The InChIKey is CFEKXCYMDKWXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10-9-16(7-4-8-18-10)13-6-3-5-12(15)14(13)11(2)17/h3,5-6,10H,4,7-9H2,1-2H3.
What are the key properties of 1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone?
1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone has a molecular weight of 251.30 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanone is sourced from PubChem (CID 62974493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).