(R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol

C31H38FN2O3+ — CID 25003459

IUPAC(R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
SMILESO[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)[C@@H](OCc2ccc(F)cc2)C3)o1)C1CCCCC1
InChIInChI=1S/C31H38FN2O3/c32-27-13-11-23(12-14-27)22-36-29-21-34(17-15-24(29)16-18-34)20-28-19-33-30(37-28)31(35,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-14,19,24,26,29,35H,2,5-6,9-10,15-18,20-22H2/q+1/t24?,29-,31-,34?/m0/s1
InChIKeyDOUFPNWQDNCYOC-UCMBYLDGSA-N
MW505.65 g/mol
LogP5.96
Rot. Bonds8

About (R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol

(R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol (PubChem CID 25003459) has the molecular formula C31H38FN2O3+ and a molecular weight of 505.65 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
PubChem CID25003459
Molecular FormulaC31H38FN2O3+
Molecular Weight505.65 g/mol
Exact Mass505.29
IUPAC Name(R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
SMILESO[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)[C@@H](OCc2ccc(F)cc2)C3)o1)C1CCCCC1
InChIInChI=1S/C31H38FN2O3/c32-27-13-11-23(12-14-27)22-36-29-21-34(17-15-24(29)16-18-34)20-28-19-33-30(37-28)31(35,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-14,19,24,26,29,35H,2,5-6,9-10,15-18,20-22H2/q+1/t24?,29-,31-,34?/m0/s1
InChIKeyDOUFPNWQDNCYOC-UCMBYLDGSA-N
XLogP5.96
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The IUPAC name of (R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol (CID 25003459) is (R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol.
What is the SMILES notation for (R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The canonical SMILES for (R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol is O[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)[C@@H](OCc2ccc(F)cc2)C3)o1)C1CCCCC1.
What is the InChIKey of (R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The InChIKey is DOUFPNWQDNCYOC-UCMBYLDGSA-N. The full InChI is InChI=1S/C31H38FN2O3/c32-27-13-11-23(12-14-27)22-36-29-21-34(17-15-24(29)16-18-34)20-28-19-33-30(37-28)31(35,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-14,19,24,26,29,35H,2,5-6,9-10,15-18,20-22H2/q+1/t24?,29-,31-,34?/m0/s1.
What are the key properties of (R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
(R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol has a molecular weight of 505.65 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol is sourced from PubChem (CID 25003459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).