About [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (PubChem CID 87351223) has the molecular formula C28H35ClFN3O3
and a molecular weight of 516.06 g/mol. Its IUPAC name is [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.
Molecular Properties
| Compound Name | [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride |
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| PubChem CID | 87351223 |
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| Molecular Formula | C28H35ClFN3O3 |
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| Molecular Weight | 516.06 g/mol |
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| Exact Mass | 515.24 |
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| IUPAC Name | [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride |
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| SMILES | O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccc(F)cn1.[Cl-] |
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| InChI | InChI=1S/C28H34FN3O3.ClH/c29-23-10-11-25(30-18-23)31-26(33)20-32-16-12-21(13-17-32)24(19-32)35-27(34)28(14-6-1-2-7-15-28)22-8-4-3-5-9-22;/h3-5,8-11,18,21,24H,1-2,6-7,12-17,19-20H2;1H |
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| InChIKey | SOTQMWCASOJZON-UHFFFAOYSA-N |
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| XLogP | 1.61 |
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| TPSA | 68.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.06 |
| LogP ≤ 5 | 1.61 |
| H-Bond Donors ≤ 5 | 1 |
| 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 [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?
The IUPAC name of [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride (CID 87351223) is [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride.
What is the SMILES notation for [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?
The canonical SMILES for [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is O=C(C[N+]12CCC(CC1)C(OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1ccc(F)cn1.[Cl-].
What is the InChIKey of [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?
The InChIKey is SOTQMWCASOJZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3.ClH/c29-23-10-11-25(30-18-23)31-26(33)20-32-16-12-21(13-17-32)24(19-32)35-27(34)28(14-6-1-2-7-15-28)22-8-4-3-5-9-22;/h3-5,8-11,18,21,24H,1-2,6-7,12-17,19-20H2;1H.
What are the key properties of [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride?
[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride has a molecular weight of 516.06 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride is sourced from PubChem (CID 87351223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).