About 1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride
1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride (PubChem CID 87714931) has the molecular formula C35H40ClF2N3O2
and a molecular weight of 608.17 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride.
Molecular Properties
| Compound Name | 1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride |
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| PubChem CID | 87714931 |
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| Molecular Formula | C35H40ClF2N3O2 |
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| Molecular Weight | 608.17 g/mol |
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| Exact Mass | 607.28 |
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| IUPAC Name | 1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride |
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| SMILES | Cl.Fc1ccc(/C(=N/OCc2ccccc2)C2CC3CCN2CC3)cc1.O=C(c1ccc(F)cc1)C1CC2CCN1CC2 |
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| InChI | InChI=1S/C21H23FN2O.C14H16FNO.ClH/c22-19-8-6-18(7-9-19)21(20-14-16-10-12-24(20)13-11-16)23-25-15-17-4-2-1-3-5-17;15-12-3-1-11(2-4-12)14(17)13-9-10-5-7-16(13)8-6-10;/h1-9,16,20H,10-15H2;1-4,10,13H,5-9H2;1H/b23-21-;; |
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| InChIKey | PXJPECMPJDLWDM-MXOKZSFASA-N |
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| XLogP | 7.15 |
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| TPSA | 45.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.17 |
| LogP ≤ 5 | 7.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride (CID 87714931) is 1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride is Cl.Fc1ccc(/C(=N/OCc2ccccc2)C2CC3CCN2CC3)cc1.O=C(c1ccc(F)cc1)C1CC2CCN1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride?
The InChIKey is PXJPECMPJDLWDM-MXOKZSFASA-N. The full InChI is InChI=1S/C21H23FN2O.C14H16FNO.ClH/c22-19-8-6-18(7-9-19)21(20-14-16-10-12-24(20)13-11-16)23-25-15-17-4-2-1-3-5-17;15-12-3-1-11(2-4-12)14(17)13-9-10-5-7-16(13)8-6-10;/h1-9,16,20H,10-15H2;1-4,10,13H,5-9H2;1H/b23-21-;;.
What are the key properties of 1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride?
1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride has a molecular weight of 608.17 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-2-yl-(4-fluorophenyl)methanone;(Z)-1-(1-azabicyclo[2.2.2]octan-2-yl)-1-(4-fluorophenyl)-N-phenylmethoxymethanimine;hydrochloride is sourced from PubChem (CID 87714931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).