3-(4-fluorophenyl)-3-hydroxyazepan-2-one

C12H14FNO2 — CID 129078564

IUPAC3-(4-fluorophenyl)-3-hydroxyazepan-2-one
SMILESO=C1NCCCCC1(O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO2/c13-10-5-3-9(4-6-10)12(16)7-1-2-8-14-11(12)15/h3-6,16H,1-2,7-8H2,(H,14,15)
InChIKeyPQHCAAGLXHJDHT-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.31
Rot. Bonds1

About 3-(4-fluorophenyl)-3-hydroxyazepan-2-one

3-(4-fluorophenyl)-3-hydroxyazepan-2-one (PubChem CID 129078564) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-hydroxyazepan-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-hydroxyazepan-2-one
PubChem CID129078564
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name3-(4-fluorophenyl)-3-hydroxyazepan-2-one
SMILESO=C1NCCCCC1(O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO2/c13-10-5-3-9(4-6-10)12(16)7-1-2-8-14-11(12)15/h3-6,16H,1-2,7-8H2,(H,14,15)
InChIKeyPQHCAAGLXHJDHT-UHFFFAOYSA-N
XLogP1.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-1-[4-(2-Amino-ethyl)-piperidin-1-yl]-2-((R)-3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-ethanone
CID 9799291
(R)-1-(4-Aminomethyl-piperidin-1-yl)-2-((R)-3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-ethanone
CID 44309153
Ammonium, (2-(benziloylamino)ethyl)diethylmethyl-, iodide
CID 59252
(R)-N-(4-Aminomethyl-cyclohexyl)-2-((R)-3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-acetamide
CID 44308809
(R)-2-((R)-3,3-Difluoro-cyclopentyl)-2-hydroxy-1-[4-(2-methylamino-ethyl)-piperidin-1-yl]-2-phenyl-ethanone
CID 44308831
(R)-2-((R)-3,3-Difluoro-cyclopentyl)-2-hydroxy-2-phenyl-N-piperidin-4-ylmethyl-acetamide
CID 44309089
(R)-2-((R)-3,3-Difluoro-cyclopentyl)-2-hydroxy-2-phenyl-N-(2-piperidin-4-yl-ethyl)-acetamide
CID 44309090
(R)-1-[4-(3-Amino-propyl)-piperidin-1-yl]-2-((R)-3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-ethanone
CID 44309151
(R)-1-[1,4]Diazepan-1-yl-2-((R)-3,3-difluoro-cyclopentyl)-2-hydroxy-2-phenyl-ethanone
CID 44309208
3-Hydroxy-3-phenylazepan-2-one
CID 13403455
Benzilamide, N-(2-(diethylamino)ethyl)-
CID 97407
Glutaramide, N,N-diethyl-2-hydroxy-2-phenyl-
CID 211249

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-hydroxyazepan-2-one?
The IUPAC name of 3-(4-fluorophenyl)-3-hydroxyazepan-2-one (CID 129078564) is 3-(4-fluorophenyl)-3-hydroxyazepan-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-3-hydroxyazepan-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-3-hydroxyazepan-2-one is O=C1NCCCCC1(O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-hydroxyazepan-2-one?
The InChIKey is PQHCAAGLXHJDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-10-5-3-9(4-6-10)12(16)7-1-2-8-14-11(12)15/h3-6,16H,1-2,7-8H2,(H,14,15).
What are the key properties of 3-(4-fluorophenyl)-3-hydroxyazepan-2-one?
3-(4-fluorophenyl)-3-hydroxyazepan-2-one has a molecular weight of 223.25 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-hydroxyazepan-2-one is sourced from PubChem (CID 129078564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).