2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone

C15H20FNO3 — CID 95715359

IUPAC2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(Cc1ccccc1F)N1CCC[C@@](O)(CO)CC1
InChIInChI=1S/C15H20FNO3/c16-13-5-2-1-4-12(13)10-14(19)17-8-3-6-15(20,11-18)7-9-17/h1-2,4-5,18,20H,3,6-11H2/t15-/m0/s1
InChIKeyIGRYQGZVWLKMKH-HNNXBMFYSA-N
MW281.33 g/mol
LogP1.10
Rot. Bonds3

About 2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone

2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 95715359) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID95715359
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(Cc1ccccc1F)N1CCC[C@@](O)(CO)CC1
InChIInChI=1S/C15H20FNO3/c16-13-5-2-1-4-12(13)10-14(19)17-8-3-6-15(20,11-18)7-9-17/h1-2,4-5,18,20H,3,6-11H2/t15-/m0/s1
InChIKeyIGRYQGZVWLKMKH-HNNXBMFYSA-N
XLogP1.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 77085636
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 90651853
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 110798668
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 56907458
2-(2-fluorophenyl)-1-[4-methyl-4-(methylamino)piperidin-1-yl]ethanone
CID 115304559
2-(2-fluorophenyl)-1-(1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110203853
2-(2-fluorophenyl)-1-[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 125021964
2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone
CID 155991715
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
1-[2-(2,3-difluorophenyl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 120528129
1-[2-(2-fluorophenyl)acetyl]-4-methylpiperidine-4-carbothioamide
CID 107161132
1-[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone;hydrochloride
CID 102553352

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone (CID 95715359) is 2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone is O=C(Cc1ccccc1F)N1CCC[C@@](O)(CO)CC1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is IGRYQGZVWLKMKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20FNO3/c16-13-5-2-1-4-12(13)10-14(19)17-8-3-6-15(20,11-18)7-9-17/h1-2,4-5,18,20H,3,6-11H2/t15-/m0/s1.
What are the key properties of 2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone?
2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 281.33 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 95715359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).