About (1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
(1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane (PubChem CID 10371792) has the molecular formula C30H31F2IN4O
and a molecular weight of 628.51 g/mol. Its IUPAC name is (1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane.
Molecular Properties
| Compound Name | (1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane |
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| PubChem CID | 10371792 |
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| Molecular Formula | C30H31F2IN4O |
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| Molecular Weight | 628.51 g/mol |
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| Exact Mass | 628.15 |
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| IUPAC Name | (1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane |
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| SMILES | [N-]=[N+]=Nc1ccc(CCCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I |
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| InChI | InChI=1S/C30H31F2IN4O/c31-23-9-5-21(6-10-23)30(22-7-11-24(32)12-8-22)38-27-18-25-13-14-26(19-27)37(25)16-2-1-3-20-4-15-29(35-36-34)28(33)17-20/h4-12,15,17,25-27,30H,1-3,13-14,16,18-19H2/t25-,26+,27? |
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| InChIKey | JOXZYSCOYUCGGH-ZVBBVAIHSA-N |
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| XLogP | 8.64 |
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| TPSA | 61.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.51 |
| LogP ≤ 5 | 8.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane (CID 10371792) is (1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane is [N-]=[N+]=Nc1ccc(CCCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1I.
What is the InChIKey of (1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is JOXZYSCOYUCGGH-ZVBBVAIHSA-N. The full InChI is InChI=1S/C30H31F2IN4O/c31-23-9-5-21(6-10-23)30(22-7-11-24(32)12-8-22)38-27-18-25-13-14-26(19-27)37(25)16-2-1-3-20-4-15-29(35-36-34)28(33)17-20/h4-12,15,17,25-27,30H,1-3,13-14,16,18-19H2/t25-,26+,27?.
What are the key properties of (1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 628.51 g/mol, XLogP of 8.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10371792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).