bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate

C28H27F2N2O3+ — CID 70673753

IUPACbis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccccn1
InChIInChI=1S/C28H27F2N2O3/c29-22-7-3-5-20(15-22)27(21-6-4-8-23(30)16-21)35-28(34)24-17-32(13-10-19(24)11-14-32)18-26(33)25-9-1-2-12-31-25/h1-9,12,15-16,19,24,27H,10-11,13-14,17-18H2/q+1
InChIKeyWFOJLMLBZHQJAZ-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.73
Rot. Bonds7

About bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate

bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 70673753) has the molecular formula C28H27F2N2O3+ and a molecular weight of 477.53 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Namebis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate
PubChem CID70673753
Molecular FormulaC28H27F2N2O3+
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Namebis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccccn1
InChIInChI=1S/C28H27F2N2O3/c29-22-7-3-5-20(15-22)27(21-6-4-8-23(30)16-21)35-28(34)24-17-32(13-10-19(24)11-14-32)18-26(33)25-9-1-2-12-31-25/h1-9,12,15-16,19,24,27H,10-11,13-14,17-18H2/q+1
InChIKeyWFOJLMLBZHQJAZ-UHFFFAOYSA-N
XLogP4.73
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.73
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 bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate (CID 70673753) is bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate is O=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccccn1.
What is the InChIKey of bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is WFOJLMLBZHQJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N2O3/c29-22-7-3-5-20(15-22)27(21-6-4-8-23(30)16-21)35-28(34)24-17-32(13-10-19(24)11-14-32)18-26(33)25-9-1-2-12-31-25/h1-9,12,15-16,19,24,27H,10-11,13-14,17-18H2/q+1.
What are the key properties of bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 477.53 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 70673753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).