[(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide

C30H34BrFN2O3 — CID 160870458

IUPAC[(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide
SMILESCOc1cccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)N(Cc2ccc(F)cc2)c2ccccc2)C3)c1.[Br-]
InChIInChI=1S/C30H34FN2O3.BrH/c1-35-28-9-5-6-23(20-28)14-17-33-18-15-25(16-19-33)29(22-33)36-30(34)32(27-7-3-2-4-8-27)21-24-10-12-26(31)13-11-24;/h2-13,20,25,29H,14-19,21-22H2,1H3;1H/q+1;/p-1/t25?,29-,33?;/m0./s1
InChIKeySLRLNWXXQDCHLR-SUVRUAAESA-M
MW569.52 g/mol
LogP2.83
Rot. Bonds8

About [(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide

[(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide (PubChem CID 160870458) has the molecular formula C30H34BrFN2O3 and a molecular weight of 569.52 g/mol. Its IUPAC name is [(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide.

Molecular Properties

Compound Name[(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide
PubChem CID160870458
Molecular FormulaC30H34BrFN2O3
Molecular Weight569.52 g/mol
Exact Mass568.17
IUPAC Name[(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide
SMILESCOc1cccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)N(Cc2ccc(F)cc2)c2ccccc2)C3)c1.[Br-]
InChIInChI=1S/C30H34FN2O3.BrH/c1-35-28-9-5-6-23(20-28)14-17-33-18-15-25(16-19-33)29(22-33)36-30(34)32(27-7-3-2-4-8-27)21-24-10-12-26(31)13-11-24;/h2-13,20,25,29H,14-19,21-22H2,1H3;1H/q+1;/p-1/t25?,29-,33?;/m0./s1
InChIKeySLRLNWXXQDCHLR-SUVRUAAESA-M
XLogP2.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.52
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide
CID 157226460
[1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 69276281
[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate
CID 18456722
[(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 69278078
[1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
CID 69276392
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
CID 69274735
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate
CID 11721270
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
CID 69276200
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate
CID 69274738
[(3R)-1-(1-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate
CID 172757488
[1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 69278094

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide?
The IUPAC name of [(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide (CID 160870458) is [(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide.
What is the SMILES notation for [(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide?
The canonical SMILES for [(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide is COc1cccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)N(Cc2ccc(F)cc2)c2ccccc2)C3)c1.[Br-].
What is the InChIKey of [(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide?
The InChIKey is SLRLNWXXQDCHLR-SUVRUAAESA-M. The full InChI is InChI=1S/C30H34FN2O3.BrH/c1-35-28-9-5-6-23(20-28)14-17-33-18-15-25(16-19-33)29(22-33)36-30(34)32(27-7-3-2-4-8-27)21-24-10-12-26(31)13-11-24;/h2-13,20,25,29H,14-19,21-22H2,1H3;1H/q+1;/p-1/t25?,29-,33?;/m0./s1.
What are the key properties of [(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide?
[(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide has a molecular weight of 569.52 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide is sourced from PubChem (CID 160870458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).