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

C31H38FN2O3+ — CID 25004525

IUPAC(R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
SMILESO[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)C(COc2cccc(F)c2)C3)o1)C1CCCCC1
InChIInChI=1S/C31H38FN2O3/c32-27-12-7-13-28(18-27)36-22-24-20-34(16-14-23(24)15-17-34)21-29-19-33-30(37-29)31(35,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1,3-4,7-9,12-13,18-19,23-24,26,35H,2,5-6,10-11,14-17,20-22H2/q+1/t23?,24?,31-,34?/m0/s1
InChIKeyJLKSMWHBLFUXHW-JGDCNOFJSA-N
MW505.65 g/mol
LogP6.07
Rot. Bonds8

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

(R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol (PubChem CID 25004525) has the molecular formula C31H38FN2O3+ and a molecular weight of 505.65 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol.

Molecular Properties

Compound Name(R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
PubChem CID25004525
Molecular FormulaC31H38FN2O3+
Molecular Weight505.65 g/mol
Exact Mass505.29
IUPAC Name(R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
SMILESO[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)C(COc2cccc(F)c2)C3)o1)C1CCCCC1
InChIInChI=1S/C31H38FN2O3/c32-27-12-7-13-28(18-27)36-22-24-20-34(16-14-23(24)15-17-34)21-29-19-33-30(37-29)31(35,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1,3-4,7-9,12-13,18-19,23-24,26,35H,2,5-6,10-11,14-17,20-22H2/q+1/t23?,24?,31-,34?/m0/s1
InChIKeyJLKSMWHBLFUXHW-JGDCNOFJSA-N
XLogP6.07
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 ≤ 56.07
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-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol with MolForge

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Related Compounds

(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
(R)-cyclohexyl-[5-[[(3R)-3-[(3-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25003463
(R)-cyclohexyl-[5-[[(3R)-3-[(2-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004171
(R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004179
(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004519
(R)-cyclohexyl-[5-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004521
[5-[[3-[(3-Fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 25004852
[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 25004854
[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 25005557
(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005919
(R)-cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005921
(R)-cyclohexyl-[5-[[(3R)-3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005923

Frequently Asked Questions

What is the IUPAC name of (R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The IUPAC name of (R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol (CID 25004525) is (R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol.
What is the SMILES notation for (R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The canonical SMILES for (R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-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(COc2cccc(F)c2)C3)o1)C1CCCCC1.
What is the InChIKey of (R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
The InChIKey is JLKSMWHBLFUXHW-JGDCNOFJSA-N. The full InChI is InChI=1S/C31H38FN2O3/c32-27-12-7-13-28(18-27)36-22-24-20-34(16-14-23(24)15-17-34)21-29-19-33-30(37-29)31(35,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1,3-4,7-9,12-13,18-19,23-24,26,35H,2,5-6,10-11,14-17,20-22H2/q+1/t23?,24?,31-,34?/m0/s1.
What are the key properties of (R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol?
(R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-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 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol is sourced from PubChem (CID 25004525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).