About (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane (PubChem CID 10841053) has the molecular formula C35H34F2N2O4
and a molecular weight of 584.66 g/mol. Its IUPAC name is (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane.
Molecular Properties
| Compound Name | (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane |
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| PubChem CID | 10841053 |
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| Molecular Formula | C35H34F2N2O4 |
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| Molecular Weight | 584.66 g/mol |
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| Exact Mass | 584.25 |
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| IUPAC Name | (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane |
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| SMILES | O=[N+]([O-])c1ccc(C(OCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)c2ccccc2)cc1 |
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| InChI | InChI=1S/C35H34F2N2O4/c36-28-12-6-26(7-13-28)35(27-8-14-29(37)15-9-27)43-33-22-31-18-19-32(23-33)38(31)20-21-42-34(24-4-2-1-3-5-24)25-10-16-30(17-11-25)39(40)41/h1-17,31-35H,18-23H2/t31-,32+,33?,34? |
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| InChIKey | YMDUVSLLMJEVRR-GEZOHIFDSA-N |
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| XLogP | 7.78 |
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| TPSA | 64.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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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 | 584.66 |
| LogP ≤ 5 | 7.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', '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 (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane (CID 10841053) is (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane is O=[N+]([O-])c1ccc(C(OCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)c2ccccc2)cc1.
What is the InChIKey of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is YMDUVSLLMJEVRR-GEZOHIFDSA-N. The full InChI is InChI=1S/C35H34F2N2O4/c36-28-12-6-26(7-13-28)35(27-8-14-29(37)15-9-27)43-33-22-31-18-19-32(23-33)38(31)20-21-42-34(24-4-2-1-3-5-24)25-10-16-30(17-11-25)39(40)41/h1-17,31-35H,18-23H2/t31-,32+,33?,34?.
What are the key properties of (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 584.66 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[2-[(4-nitrophenyl)-phenylmethoxy]ethyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10841053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).