3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol

C22H28FNO2 — CID 141066421

IUPAC3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#CC(O)(c2ccc(F)cc2)C2CCCCC2)CN2CCC1CC2
InChIInChI=1S/C22H28FNO2/c23-20-8-6-19(7-9-20)22(26,18-4-2-1-3-5-18)13-12-21(25)16-24-14-10-17(21)11-15-24/h6-9,17-18,25-26H,1-5,10-11,14-16H2
InChIKeyZZGZWTKIYNLGON-UHFFFAOYSA-N
MW357.47 g/mol
LogP3.05
Rot. Bonds2

About 3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 141066421) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is 3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID141066421
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#CC(O)(c2ccc(F)cc2)C2CCCCC2)CN2CCC1CC2
InChIInChI=1S/C22H28FNO2/c23-20-8-6-19(7-9-20)22(26,18-4-2-1-3-5-18)13-12-21(25)16-24-14-10-17(21)11-15-24/h6-9,17-18,25-26H,1-5,10-11,14-16H2
InChIKeyZZGZWTKIYNLGON-UHFFFAOYSA-N
XLogP3.05
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 141066421) is 3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol is OC1(C#CC(O)(c2ccc(F)cc2)C2CCCCC2)CN2CCC1CC2.
What is the InChIKey of 3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is ZZGZWTKIYNLGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO2/c23-20-8-6-19(7-9-20)22(26,18-4-2-1-3-5-18)13-12-21(25)16-24-14-10-17(21)11-15-24/h6-9,17-18,25-26H,1-5,10-11,14-16H2.
What are the key properties of 3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 357.47 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-cyclohexyl-3-(4-fluorophenyl)-3-hydroxyprop-1-ynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 141066421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).