bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate

C31H28F2NO3S+ — CID 89106404

IUPACbis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-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)c1ccc2sccc2c1
InChIInChI=1S/C31H28F2NO3S/c32-25-5-1-3-23(16-25)30(24-4-2-6-26(33)17-24)37-31(36)27-18-34(12-9-20(27)10-13-34)19-28(35)21-7-8-29-22(15-21)11-14-38-29/h1-8,11,14-17,20,27,30H,9-10,12-13,18-19H2/q+1
InChIKeyLWFREMSXNYQZMM-UHFFFAOYSA-N
MW532.63 g/mol
LogP6.55
Rot. Bonds7

About bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate

bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 89106404) has the molecular formula C31H28F2NO3S+ and a molecular weight of 532.63 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Namebis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
PubChem CID89106404
Molecular FormulaC31H28F2NO3S+
Molecular Weight532.63 g/mol
Exact Mass532.18
IUPAC Namebis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-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)c1ccc2sccc2c1
InChIInChI=1S/C31H28F2NO3S/c32-25-5-1-3-23(16-25)30(24-4-2-6-26(33)17-24)37-31(36)27-18-34(12-9-20(27)10-13-34)19-28(35)21-7-8-29-22(15-21)11-14-38-29/h1-8,11,14-17,20,27,30H,9-10,12-13,18-19H2/q+1
InChIKeyLWFREMSXNYQZMM-UHFFFAOYSA-N
XLogP6.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.55
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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Related Compounds

bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane
CID 160555991
bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
CID 89106368
bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide
CID 89106478
bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate
CID 86672937
bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide
CID 89106330
bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide
CID 70673754
bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate
CID 158792276
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate
CID 86688934
[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide
CID 71616072
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate
CID 75217995
[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 87394408

Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate (CID 89106404) is bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-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)c1ccc2sccc2c1.
What is the InChIKey of bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is LWFREMSXNYQZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2NO3S/c32-25-5-1-3-23(16-25)30(24-4-2-6-26(33)17-24)37-31(36)27-18-34(12-9-20(27)10-13-34)19-28(35)21-7-8-29-22(15-21)11-14-38-29/h1-8,11,14-17,20,27,30H,9-10,12-13,18-19H2/q+1.
What are the key properties of bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 532.63 g/mol, XLogP of 6.55, 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-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 89106404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).