[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate

C27H27F2N2O3S+ — CID 75217995

IUPAC[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C(Nc1cccc(F)c1)c1cccc(F)c1)C2)c1cccs1
InChIInChI=1S/C27H27F2N2O3S/c28-20-5-1-4-19(14-20)26(30-22-7-2-6-21(29)15-22)27(33)34-24-17-31(11-9-18(24)10-12-31)16-23(32)25-8-3-13-35-25/h1-8,13-15,18,24,26,30H,9-12,16-17H2/q+1
InChIKeyKHGDMYGGQZPGDK-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.21
Rot. Bonds8

About [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate

[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate (PubChem CID 75217995) has the molecular formula C27H27F2N2O3S+ and a molecular weight of 497.59 g/mol. Its IUPAC name is [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate
PubChem CID75217995
Molecular FormulaC27H27F2N2O3S+
Molecular Weight497.59 g/mol
Exact Mass497.17
IUPAC Name[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C(Nc1cccc(F)c1)c1cccc(F)c1)C2)c1cccs1
InChIInChI=1S/C27H27F2N2O3S/c28-20-5-1-4-19(14-20)26(30-22-7-2-6-21(29)15-22)27(33)34-24-17-31(11-9-18(24)10-12-31)16-23(32)25-8-3-13-35-25/h1-8,13-15,18,24,26,30H,9-12,16-17H2/q+1
InChIKeyKHGDMYGGQZPGDK-UHFFFAOYSA-N
XLogP5.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 87394408
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate
CID 91429609
bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
CID 44816997
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
CID 46841818
[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride
CID 46841671
benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride
CID 44816486
[1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 76828744
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate
CID 91286965
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
[(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87395537
N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride
CID 87462667

Frequently Asked Questions

What is the IUPAC name of [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate?
The IUPAC name of [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate (CID 75217995) is [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate.
What is the SMILES notation for [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate?
The canonical SMILES for [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate is O=C(C[N+]12CCC(CC1)C(OC(=O)C(Nc1cccc(F)c1)c1cccc(F)c1)C2)c1cccs1.
What is the InChIKey of [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate?
The InChIKey is KHGDMYGGQZPGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N2O3S/c28-20-5-1-4-19(14-20)26(30-22-7-2-6-21(29)15-22)27(33)34-24-17-31(11-9-18(24)10-12-31)16-23(32)25-8-3-13-35-25/h1-8,13-15,18,24,26,30H,9-12,16-17H2/q+1.
What are the key properties of [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate?
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate has a molecular weight of 497.59 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 75217995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).