About [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate (PubChem CID 69274737) has the molecular formula C29H30F3N2O3+
and a molecular weight of 511.56 g/mol. Its IUPAC name is [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate.
Molecular Properties
| Compound Name | [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate |
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| PubChem CID | 69274737 |
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| Molecular Formula | C29H30F3N2O3+ |
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| Molecular Weight | 511.56 g/mol |
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| Exact Mass | 511.22 |
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| IUPAC Name | [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate |
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| SMILES | O=C(OC1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccc(F)c(F)c1)c1cccc(F)c1 |
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| InChI | InChI=1S/C29H30F3N2O3/c30-23-5-4-6-24(18-23)33(19-21-9-10-26(31)27(32)17-21)29(35)37-28-20-34(13-11-22(28)12-14-34)15-16-36-25-7-2-1-3-8-25/h1-10,17-18,22,28H,11-16,19-20H2/q+1 |
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| InChIKey | DISXBHIGKZNHKI-UHFFFAOYSA-N |
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| XLogP | 5.94 |
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| TPSA | 38.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.56 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate?
The IUPAC name of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate (CID 69274737) is [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate.
What is the SMILES notation for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate?
The canonical SMILES for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate is O=C(OC1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccc(F)c(F)c1)c1cccc(F)c1.
What is the InChIKey of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate?
The InChIKey is DISXBHIGKZNHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N2O3/c30-23-5-4-6-24(18-23)33(19-21-9-10-26(31)27(32)17-21)29(35)37-28-20-34(13-11-22(28)12-14-34)15-16-36-25-7-2-1-3-8-25/h1-10,17-18,22,28H,11-16,19-20H2/q+1.
What are the key properties of [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate?
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate has a molecular weight of 511.56 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 69274737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).