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

C29H28F3N2O3+ — CID 87763752

IUPAC(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)N(Cc1ccc(F)c(F)c1)c1ccccc1F)C2)c1ccccc1
InChIInChI=1S/C29H28F3N2O3/c30-23-11-10-20(16-25(23)32)17-33(26-9-5-4-8-24(26)31)29(36)37-28-19-34(14-12-22(28)13-15-34)18-27(35)21-6-2-1-3-7-21/h1-11,16,22,28H,12-15,17-19H2/q+1
InChIKeyWKBGOUZBYKGASN-UHFFFAOYSA-N
MW509.55 g/mol
LogP5.74
Rot. Bonds7

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

(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate (PubChem CID 87763752) has the molecular formula C29H28F3N2O3+ and a molecular weight of 509.55 g/mol. Its IUPAC name is (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate.

Molecular Properties

Compound Name(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate
PubChem CID87763752
Molecular FormulaC29H28F3N2O3+
Molecular Weight509.55 g/mol
Exact Mass509.20
IUPAC Name(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)N(Cc1ccc(F)c(F)c1)c1ccccc1F)C2)c1ccccc1
InChIInChI=1S/C29H28F3N2O3/c30-23-11-10-20(16-25(23)32)17-33(26-9-5-4-8-24(26)31)29(36)37-28-19-34(14-12-22(28)13-15-34)18-27(35)21-6-2-1-3-7-21/h1-11,16,22,28H,12-15,17-19H2/q+1
InChIKeyWKBGOUZBYKGASN-UHFFFAOYSA-N
XLogP5.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.74
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

[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-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate chloride
CID 142257105
[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-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
CID 69274735
[(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
CID 69275791
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate
CID 69274738
[1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
CID 69276392
S-(2-methoxyphenyl) 2-[3-[(2-fluorophenyl)-[(4-fluorophenyl)methyl]carbamoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanethioate
CID 87762950
[1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 69275856
[1-[2-(3-chlorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 69276222
4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2-fluoroanilino]methyl]-2-fluorobenzoic acid
CID 134246974
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

Frequently Asked Questions

What is the IUPAC name of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate?
The IUPAC name of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate (CID 87763752) is (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate.
What is the SMILES notation for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate?
The canonical SMILES for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate is O=C(C[N+]12CCC(CC1)C(OC(=O)N(Cc1ccc(F)c(F)c1)c1ccccc1F)C2)c1ccccc1.
What is the InChIKey of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate?
The InChIKey is WKBGOUZBYKGASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N2O3/c30-23-11-10-20(16-25(23)32)17-33(26-9-5-4-8-24(26)31)29(36)37-28-19-34(14-12-22(28)13-15-34)18-27(35)21-6-2-1-3-7-21/h1-11,16,22,28H,12-15,17-19H2/q+1.
What are the key properties of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate?
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate has a molecular weight of 509.55 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate is sourced from PubChem (CID 87763752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).