[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium

C23H26FN2O2+ — CID 91535286

IUPAC[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium
SMILESC=[N+](Cc1ccc(F)cc1)C(C(=O)OC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C23H26FN2O2/c1-25(15-17-7-9-20(24)10-8-17)22(19-5-3-2-4-6-19)23(27)28-21-16-26-13-11-18(21)12-14-26/h2-10,18,21-22H,1,11-16H2/q+1
InChIKeySTFBMLXOROQFTF-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.42
Rot. Bonds6

About [2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium

[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium (PubChem CID 91535286) has the molecular formula C23H26FN2O2+ and a molecular weight of 381.47 g/mol. Its IUPAC name is [2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium.

Molecular Properties

Compound Name[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium
PubChem CID91535286
Molecular FormulaC23H26FN2O2+
Molecular Weight381.47 g/mol
Exact Mass381.20
IUPAC Name[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium
SMILESC=[N+](Cc1ccc(F)cc1)C(C(=O)OC1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C23H26FN2O2/c1-25(15-17-7-9-20(24)10-8-17)22(19-5-3-2-4-6-19)23(27)28-21-16-26-13-11-18(21)12-14-26/h2-10,18,21-22H,1,11-16H2/q+1
InChIKeySTFBMLXOROQFTF-UHFFFAOYSA-N
XLogP3.42
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate
CID 59401102
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluoro-N-methylanilino)-2-phenylacetate
CID 67124835
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
CID 66958912
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylacetate
CID 141054265
1-azabicyclo[2.2.2]octan-3-yl 2-anilino-2-(3-fluorophenyl)acetate
CID 67124894
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 67605836
1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate
CID 91369986
1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate
CID 54225717
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid
CID 134280101

Frequently Asked Questions

What is the IUPAC name of [2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium?
The IUPAC name of [2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium (CID 91535286) is [2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium.
What is the SMILES notation for [2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium?
The canonical SMILES for [2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium is C=[N+](Cc1ccc(F)cc1)C(C(=O)OC1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of [2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium?
The InChIKey is STFBMLXOROQFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN2O2/c1-25(15-17-7-9-20(24)10-8-17)22(19-5-3-2-4-6-19)23(27)28-21-16-26-13-11-18(21)12-14-26/h2-10,18,21-22H,1,11-16H2/q+1.
What are the key properties of [2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium?
[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium has a molecular weight of 381.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-oxo-1-phenylethyl]-[(4-fluorophenyl)methyl]-methylideneazanium is sourced from PubChem (CID 91535286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).