1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone

C15H20FNO3 — CID 62972902

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCOc1ccc(C(=O)CN2CCCOC(C)C2)cc1F
InChIInChI=1S/C15H20FNO3/c1-11-9-17(6-3-7-20-11)10-14(18)12-4-5-15(19-2)13(16)8-12/h4-5,8,11H,3,6-7,9-10H2,1-2H3
InChIKeyJEKFFEDAINFRLZ-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.13
Rot. Bonds4

About 1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone

1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone (PubChem CID 62972902) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
PubChem CID62972902
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
SMILESCOc1ccc(C(=O)CN2CCCOC(C)C2)cc1F
InChIInChI=1S/C15H20FNO3/c1-11-9-17(6-3-7-20-11)10-14(18)12-4-5-15(19-2)13(16)8-12/h4-5,8,11H,3,6-7,9-10H2,1-2H3
InChIKeyJEKFFEDAINFRLZ-UHFFFAOYSA-N
XLogP2.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81205009
1-(3-fluoro-4-methoxyphenyl)-2-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64597987
2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62974882
1-(2,6-difluorophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 55153158
1-(3-fluoro-4-methoxyphenyl)-2-thiomorpholin-4-ylethanone
CID 62052732
1-(3-fluoro-4-methoxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62023135
2-(2-ethylpiperidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43227568
[(2R)-2-ethylmorpholin-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 51934437
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 51074764
1-(4-bromophenyl)-2-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 92858348
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
1-(3-chloro-4-methoxyphenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81204171

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone (CID 62972902) is 1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone is COc1ccc(C(=O)CN2CCCOC(C)C2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone?
The InChIKey is JEKFFEDAINFRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-11-9-17(6-3-7-20-11)10-14(18)12-4-5-15(19-2)13(16)8-12/h4-5,8,11H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone has a molecular weight of 281.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 62972902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).