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

C30H36FN2O3+ — CID 25004519

IUPAC(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-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](Oc2cccc(F)c2)C3)o1)C1CCCCC1
InChIInChI=1S/C30H36FN2O3/c31-25-12-7-13-26(18-25)35-28-21-33(16-14-22(28)15-17-33)20-27-19-32-29(36-27)30(34,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1,3-4,7-9,12-13,18-19,22,24,28,34H,2,5-6,10-11,14-17,20-21H2/q+1/t22?,28-,30-,33?/m0/s1
InChIKeyTZLWFSIKFMSFMM-FYLYVPKNSA-N
MW491.63 g/mol
LogP5.82
Rot. Bonds7

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

(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol (PubChem CID 25004519) has the molecular formula C30H36FN2O3+ and a molecular weight of 491.63 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
PubChem CID25004519
Molecular FormulaC30H36FN2O3+
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-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](Oc2cccc(F)c2)C3)o1)C1CCCCC1
InChIInChI=1S/C30H36FN2O3/c31-25-12-7-13-26(18-25)35-28-21-33(16-14-22(28)15-17-33)20-27-19-32-29(36-27)30(34,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1,3-4,7-9,12-13,18-19,22,24,28,34H,2,5-6,10-11,14-17,20-21H2/q+1/t22?,28-,30-,33?/m0/s1
InChIKeyTZLWFSIKFMSFMM-FYLYVPKNSA-N
XLogP5.82
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.82
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-(3-fluorophenoxy)-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-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The IUPAC name of (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol (CID 25004519) is (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-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-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The canonical SMILES for (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-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](Oc2cccc(F)c2)C3)o1)C1CCCCC1.
What is the InChIKey of (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The InChIKey is TZLWFSIKFMSFMM-FYLYVPKNSA-N. The full InChI is InChI=1S/C30H36FN2O3/c31-25-12-7-13-26(18-25)35-28-21-33(16-14-22(28)15-17-33)20-27-19-32-29(36-27)30(34,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1,3-4,7-9,12-13,18-19,22,24,28,34H,2,5-6,10-11,14-17,20-21H2/q+1/t22?,28-,30-,33?/m0/s1.
What are the key properties of (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol has a molecular weight of 491.63 g/mol, XLogP of 5.82, 7 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-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol is sourced from PubChem (CID 25004519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).