[1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate

C30H31F4N2O3+ — CID 69275856

IUPAC[1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESO=C(OC1C[N+]2(CCCOc3ccc(F)cc3F)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C30H31F4N2O3/c31-23-8-6-21(7-9-23)19-35(27-5-2-1-4-25(27)33)30(37)39-29-20-36(15-12-22(29)13-16-36)14-3-17-38-28-11-10-24(32)18-26(28)34/h1-2,4-11,18,22,29H,3,12-17,19-20H2/q+1
InChIKeyCTGRVSJFOYCTMJ-UHFFFAOYSA-N
MW543.58 g/mol
LogP6.46
Rot. Bonds9

About [1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate

[1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 69275856) has the molecular formula C30H31F4N2O3+ and a molecular weight of 543.58 g/mol. Its IUPAC name is [1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
PubChem CID69275856
Molecular FormulaC30H31F4N2O3+
Molecular Weight543.58 g/mol
Exact Mass543.23
IUPAC Name[1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
SMILESO=C(OC1C[N+]2(CCCOc3ccc(F)cc3F)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C30H31F4N2O3/c31-23-8-6-21(7-9-23)19-35(27-5-2-1-4-25(27)33)30(37)39-29-20-36(15-12-22(29)13-16-36)14-3-17-38-28-11-10-24(32)18-26(28)34/h1-2,4-11,18,22,29H,3,12-17,19-20H2/q+1
InChIKeyCTGRVSJFOYCTMJ-UHFFFAOYSA-N
XLogP6.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[2-(2-fluorophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 69278094
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate chloride
CID 142257105
[1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 69276281
[1-(2-phenylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 69278022
[1-(3-pyridin-4-ylsulfanylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 69278080
[1-[2-(3-chlorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 69276222
benzyl N-(2-fluorophenyl)-N-[3-[(3R)-3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]propyl]carbamate
CID 69274795
[(3R)-1-[2-(4-ethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 69278078
S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate
CID 87762950
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate
CID 87763752
[(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-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide
CID 157226460

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of [1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate (CID 69275856) is [1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is O=C(OC1C[N+]2(CCCOc3ccc(F)cc3F)CCC1CC2)N(Cc1ccc(F)cc1)c1ccccc1F.
What is the InChIKey of [1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is CTGRVSJFOYCTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N2O3/c31-23-8-6-21(7-9-23)19-35(27-5-2-1-4-25(27)33)30(37)39-29-20-36(15-12-22(29)13-16-36)14-3-17-38-28-11-10-24(32)18-26(28)34/h1-2,4-11,18,22,29H,3,12-17,19-20H2/q+1.
What are the key properties of [1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate?
[1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 543.58 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 69275856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).