(R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C26H27FN2O2 — CID 70694019

IUPAC(R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESCOc1ccc2nccc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4/C=C/c3cccc(F)c3)c2c1
InChIInChI=1S/C26H27FN2O2/c1-31-21-7-8-24-23(15-21)22(9-11-28-24)26(30)25-14-18-10-12-29(25)16-19(18)6-5-17-3-2-4-20(27)13-17/h2-9,11,13,15,18-19,25-26,30H,10,12,14,16H2,1H3/b6-5+/t18-,19+,25-,26-/m1/s1
InChIKeyQFVCKEIPJFHFMG-CPLVGKGBSA-N
MW418.51 g/mol
LogP4.84
Rot. Bonds5

About (R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 70694019) has the molecular formula C26H27FN2O2 and a molecular weight of 418.51 g/mol. Its IUPAC name is (R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID70694019
Molecular FormulaC26H27FN2O2
Molecular Weight418.51 g/mol
Exact Mass418.21
IUPAC Name(R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESCOc1ccc2nccc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4/C=C/c3cccc(F)c3)c2c1
InChIInChI=1S/C26H27FN2O2/c1-31-21-7-8-24-23(15-21)22(9-11-28-24)26(30)25-14-18-10-12-29(25)16-19(18)6-5-17-3-2-4-20(27)13-17/h2-9,11,13,15,18-19,25-26,30H,10,12,14,16H2,1H3/b6-5+/t18-,19+,25-,26-/m1/s1
InChIKeyQFVCKEIPJFHFMG-CPLVGKGBSA-N
XLogP4.84
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 70694019) is (R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is COc1ccc2nccc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4/C=C/c3cccc(F)c3)c2c1.
What is the InChIKey of (R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is QFVCKEIPJFHFMG-CPLVGKGBSA-N. The full InChI is InChI=1S/C26H27FN2O2/c1-31-21-7-8-24-23(15-21)22(9-11-28-24)26(30)25-14-18-10-12-29(25)16-19(18)6-5-17-3-2-4-20(27)13-17/h2-9,11,13,15,18-19,25-26,30H,10,12,14,16H2,1H3/b6-5+/t18-,19+,25-,26-/m1/s1.
What are the key properties of (R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
(R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 418.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2R,4R,5S)-5-[(E)-2-(3-fluorophenyl)ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 70694019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).