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

C30H36FN2O3+ — CID 25004179

IUPAC(R)-cyclohexyl-[5-[[(3R)-3-(4-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](Oc2ccc(F)cc2)C3)o1)C1CCCCC1
InChIInChI=1S/C30H36FN2O3/c31-25-11-13-26(14-12-25)35-28-21-33(17-15-22(28)16-18-33)20-27-19-32-29(36-27)30(34,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1,3-4,7-8,11-14,19,22,24,28,34H,2,5-6,9-10,15-18,20-21H2/q+1/t22?,28-,30-,33?/m0/s1
InChIKeyNDWYFUCHSFHSGW-FYLYVPKNSA-N
MW491.63 g/mol
LogP5.82
Rot. Bonds7

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

(R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol (PubChem CID 25004179) has the molecular formula C30H36FN2O3+ and a molecular weight of 491.63 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[(3R)-3-(4-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-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
PubChem CID25004179
Molecular FormulaC30H36FN2O3+
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name(R)-cyclohexyl-[5-[[(3R)-3-(4-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](Oc2ccc(F)cc2)C3)o1)C1CCCCC1
InChIInChI=1S/C30H36FN2O3/c31-25-11-13-26(14-12-25)35-28-21-33(17-15-22(28)16-18-33)20-27-19-32-29(36-27)30(34,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1,3-4,7-8,11-14,19,22,24,28,34H,2,5-6,9-10,15-18,20-21H2/q+1/t22?,28-,30-,33?/m0/s1
InChIKeyNDWYFUCHSFHSGW-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-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol with MolForge

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Related Compounds

CID 25003459
CID 25003459
CID 25003463
CID 25003463
CID 25004171
CID 25004171
CID 25004519
CID 25004519
CID 25004521
CID 25004521
CID 25004525
CID 25004525
CID 25004852
CID 25004852
CID 25004854
CID 25004854
CID 25005557
CID 25005557
CID 25005919
CID 25005919
CID 25005921
CID 25005921
CID 25005923
CID 25005923

Frequently Asked Questions

What is the IUPAC name of (R)-cyclohexyl-[5-[[(3R)-3-(4-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-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol (CID 25004179) is (R)-cyclohexyl-[5-[[(3R)-3-(4-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-(4-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-(4-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](Oc2ccc(F)cc2)C3)o1)C1CCCCC1.
What is the InChIKey of (R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The InChIKey is NDWYFUCHSFHSGW-FYLYVPKNSA-N. The full InChI is InChI=1S/C30H36FN2O3/c31-25-11-13-26(14-12-25)35-28-21-33(17-15-22(28)16-18-33)20-27-19-32-29(36-27)30(34,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1,3-4,7-8,11-14,19,22,24,28,34H,2,5-6,9-10,15-18,20-21H2/q+1/t22?,28-,30-,33?/m0/s1.
What are the key properties of (R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
(R)-cyclohexyl-[5-[[(3R)-3-(4-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-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol is sourced from PubChem (CID 25004179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).