2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone

C21H23ClFNO3 — CID 155991715

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C21H23ClFNO3/c22-18-8-4-9-19(23)17(18)14-20(25)24-12-5-10-21(26,11-13-24)15-27-16-6-2-1-3-7-16/h1-4,6-9,26H,5,10-15H2
InChIKeyQQSHOPWHXITNJI-UHFFFAOYSA-N
MW391.87 g/mol
LogP3.84
Rot. Bonds5

About 2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone (PubChem CID 155991715) has the molecular formula C21H23ClFNO3 and a molecular weight of 391.87 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone
PubChem CID155991715
Molecular FormulaC21H23ClFNO3
Molecular Weight391.87 g/mol
Exact Mass391.14
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone
SMILESO=C(Cc1c(F)cccc1Cl)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C21H23ClFNO3/c22-18-8-4-9-19(23)17(18)14-20(25)24-12-5-10-21(26,11-13-24)15-27-16-6-2-1-3-7-16/h1-4,6-9,26H,5,10-15H2
InChIKeyQQSHOPWHXITNJI-UHFFFAOYSA-N
XLogP3.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
2-(2-chloro-6-fluorophenyl)-1-[3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]ethanone
CID 110080323
2-(2-chloro-6-fluorophenyl)-1-[(3S,4S)-3,4-dihydroxy-4-phenylpiperidin-1-yl]ethanone
CID 162630901
2-(2-chloro-6-fluorophenyl)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 71806942
(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991718
2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95715359
3-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 107322940
2-(2-chloro-6-fluorophenyl)-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 72884255
2-(2-chloro-6-fluorophenyl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97197491
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
2-(2-chloro-6-fluorophenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 18157049

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone (CID 155991715) is 2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone is O=C(Cc1c(F)cccc1Cl)N1CCCC(O)(COc2ccccc2)CC1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone?
The InChIKey is QQSHOPWHXITNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO3/c22-18-8-4-9-19(23)17(18)14-20(25)24-12-5-10-21(26,11-13-24)15-27-16-6-2-1-3-7-16/h1-4,6-9,26H,5,10-15H2.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone has a molecular weight of 391.87 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 155991715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).