2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole

C29H35FN3O2+ — CID 90742307

IUPAC2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole
SMILESFc1ccc(OC2C[N+]3(Cc4nnc(C(c5ccccc5)C5CCCCC5)o4)CCC2CC3)cc1
InChIInChI=1S/C29H35FN3O2/c30-24-11-13-25(14-12-24)34-26-19-33(17-15-21(26)16-18-33)20-27-31-32-29(35-27)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1,3-4,7-8,11-14,21,23,26,28H,2,5-6,9-10,15-20H2/q+1
InChIKeyGNKBPICNRBMFLE-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.11
Rot. Bonds7

About 2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole

2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 90742307) has the molecular formula C29H35FN3O2+ and a molecular weight of 476.62 g/mol. Its IUPAC name is 2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID90742307
Molecular FormulaC29H35FN3O2+
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole
SMILESFc1ccc(OC2C[N+]3(Cc4nnc(C(c5ccccc5)C5CCCCC5)o4)CCC2CC3)cc1
InChIInChI=1S/C29H35FN3O2/c30-24-11-13-25(14-12-24)34-26-19-33(17-15-21(26)16-18-33)20-27-31-32-29(35-27)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1,3-4,7-8,11-14,21,23,26,28H,2,5-6,9-10,15-20H2/q+1
InChIKeyGNKBPICNRBMFLE-UHFFFAOYSA-N
XLogP6.11
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole (CID 90742307) is 2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole is Fc1ccc(OC2C[N+]3(Cc4nnc(C(c5ccccc5)C5CCCCC5)o4)CCC2CC3)cc1.
What is the InChIKey of 2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is GNKBPICNRBMFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN3O2/c30-24-11-13-25(14-12-24)34-26-19-33(17-15-21(26)16-18-33)20-27-31-32-29(35-27)28(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1,3-4,7-8,11-14,21,23,26,28H,2,5-6,9-10,15-20H2/q+1.
What are the key properties of 2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole?
2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 476.62 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(phenyl)methyl]-5-[[3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 90742307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).