[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate

C29H32FN2O2+ — CID 69276164

IUPAC[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate
SMILESO=C(Nc1ccccc1Cc1ccc(F)cc1)OC1C[N+]2(CCc3ccccc3)CCC1CC2
InChIInChI=1S/C29H31FN2O2/c30-26-12-10-23(11-13-26)20-25-8-4-5-9-27(25)31-29(33)34-28-21-32(18-15-24(28)16-19-32)17-14-22-6-2-1-3-7-22/h1-13,24,28H,14-21H2/p+1
InChIKeyLMGZYHMUWFWPIS-UHFFFAOYSA-O
MW459.59 g/mol
LogP5.82
Rot. Bonds7

About [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate

[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate (PubChem CID 69276164) has the molecular formula C29H32FN2O2+ and a molecular weight of 459.59 g/mol. Its IUPAC name is [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate
PubChem CID69276164
Molecular FormulaC29H32FN2O2+
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate
SMILESO=C(Nc1ccccc1Cc1ccc(F)cc1)OC1C[N+]2(CCc3ccccc3)CCC1CC2
InChIInChI=1S/C29H31FN2O2/c30-26-12-10-23(11-13-26)20-25-8-4-5-9-27(25)31-29(33)34-28-21-32(18-15-24(28)16-19-32)17-14-22-6-2-1-3-7-22/h1-13,24,28H,14-21H2/p+1
InChIKeyLMGZYHMUWFWPIS-UHFFFAOYSA-O
XLogP5.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate
CID 69276169
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(5-bromothiophen-2-yl)methyl]phenyl]carbamate
CID 69278153
1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate
CID 69276269
[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride
CID 66713375
[1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate bromide
CID 66713613
[(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide
CID 160870458
benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 44552854
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 66592473
[2-(2-benzylanilino)-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8905358
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate
CID 69034654
[(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide
CID 160935086
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57393503

Frequently Asked Questions

What is the IUPAC name of [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate?
The IUPAC name of [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate (CID 69276164) is [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate?
The canonical SMILES for [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate is O=C(Nc1ccccc1Cc1ccc(F)cc1)OC1C[N+]2(CCc3ccccc3)CCC1CC2.
What is the InChIKey of [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate?
The InChIKey is LMGZYHMUWFWPIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31FN2O2/c30-26-12-10-23(11-13-26)20-25-8-4-5-9-27(25)31-29(33)34-28-21-32(18-15-24(28)16-19-32)17-14-22-6-2-1-3-7-22/h1-13,24,28H,14-21H2/p+1.
What are the key properties of [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate?
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 69276164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).