About [(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
[(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 58348383) has the molecular formula C29H36FN2O3+
and a molecular weight of 479.62 g/mol. Its IUPAC name is [(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.
Molecular Properties
| Compound Name | [(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate |
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| PubChem CID | 58348383 |
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| Molecular Formula | C29H36FN2O3+ |
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| Molecular Weight | 479.62 g/mol |
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| Exact Mass | 479.27 |
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| IUPAC Name | [(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate |
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| SMILES | O=C(Cc1ccc(F)cn1)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2 |
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| InChI | InChI=1S/C29H36FN2O3/c30-24-10-11-25(31-19-24)18-26(33)20-32-16-12-22(13-17-32)27(21-32)35-28(34)29(14-6-1-2-7-15-29)23-8-4-3-5-9-23/h3-5,8-11,19,22,27H,1-2,6-7,12-18,20-21H2/q+1/t22?,27-,32?/m0/s1 |
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| InChIKey | KHIHKMKQEYZTSE-OWDVRYIHSA-N |
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| XLogP | 4.78 |
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| TPSA | 56.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 479.62 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 [(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 58348383) is [(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is O=C(Cc1ccc(F)cn1)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2.
What is the InChIKey of [(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is KHIHKMKQEYZTSE-OWDVRYIHSA-N. The full InChI is InChI=1S/C29H36FN2O3/c30-24-10-11-25(31-19-24)18-26(33)20-32-16-12-22(13-17-32)27(21-32)35-28(34)29(14-6-1-2-7-15-29)23-8-4-3-5-9-23/h3-5,8-11,19,22,27H,1-2,6-7,12-18,20-21H2/q+1/t22?,27-,32?/m0/s1.
What are the key properties of [(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?
[(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 58348383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).