1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol

C23H23F2NO2 — CID 10199963

IUPAC1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol
SMILESCO[C@]1(C#CC(O)(c2cccc(F)c2)c2cccc(F)c2)CN2CCC1CC2
InChIInChI=1S/C23H23F2NO2/c1-28-22(16-26-12-8-17(22)9-13-26)10-11-23(27,18-4-2-6-20(24)14-18)19-5-3-7-21(25)15-19/h2-7,14-15,17,27H,8-9,12-13,16H2,1H3/t22-/m1/s1
InChIKeyYBHBMQZXDTYBSG-JOCHJYFZSA-N
MW383.44 g/mol
LogP3.31
Rot. Bonds3

About 1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol

1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol (PubChem CID 10199963) has the molecular formula C23H23F2NO2 and a molecular weight of 383.44 g/mol. Its IUPAC name is 1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol
PubChem CID10199963
Molecular FormulaC23H23F2NO2
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol
SMILESCO[C@]1(C#CC(O)(c2cccc(F)c2)c2cccc(F)c2)CN2CCC1CC2
InChIInChI=1S/C23H23F2NO2/c1-28-22(16-26-12-8-17(22)9-13-26)10-11-23(27,18-4-2-6-20(24)14-18)19-5-3-7-21(25)15-19/h2-7,14-15,17,27H,8-9,12-13,16H2,1H3/t22-/m1/s1
InChIKeyYBHBMQZXDTYBSG-JOCHJYFZSA-N
XLogP3.31
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
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 1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol?
The IUPAC name of 1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol (CID 10199963) is 1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol is CO[C@]1(C#CC(O)(c2cccc(F)c2)c2cccc(F)c2)CN2CCC1CC2.
What is the InChIKey of 1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol?
The InChIKey is YBHBMQZXDTYBSG-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H23F2NO2/c1-28-22(16-26-12-8-17(22)9-13-26)10-11-23(27,18-4-2-6-20(24)14-18)19-5-3-7-21(25)15-19/h2-7,14-15,17,27H,8-9,12-13,16H2,1H3/t22-/m1/s1.
What are the key properties of 1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol?
1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol has a molecular weight of 383.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(3-fluorophenyl)-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 10199963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).