About 4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol
4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol (PubChem CID 171503958) has the molecular formula C23H22F4N4O2
and a molecular weight of 462.45 g/mol. Its IUPAC name is 4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol.
Molecular Properties
| Compound Name | 4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol |
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| PubChem CID | 171503958 |
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| Molecular Formula | C23H22F4N4O2 |
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| Molecular Weight | 462.45 g/mol |
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| Exact Mass | 462.17 |
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| IUPAC Name | 4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol |
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| SMILES | C[C@@H](Nc1cnnc2ccc(N3CC4CCC3CO4)cc12)c1cc(O)cc(C(F)(F)F)c1F |
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| InChI | InChI=1S/C23H22F4N4O2/c1-12(17-7-15(32)8-19(22(17)24)23(25,26)27)29-21-9-28-30-20-5-3-13(6-18(20)21)31-10-16-4-2-14(31)11-33-16/h3,5-9,12,14,16,32H,2,4,10-11H2,1H3,(H,29,30)/t12-,14?,16?/m1/s1 |
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| InChIKey | SXYAWCKKOBGMAP-XEBKBJJBSA-N |
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| XLogP | 5.03 |
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| TPSA | 70.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 462.45 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol?
The IUPAC name of 4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol (CID 171503958) is 4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol is C[C@@H](Nc1cnnc2ccc(N3CC4CCC3CO4)cc12)c1cc(O)cc(C(F)(F)F)c1F.
What is the InChIKey of 4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol?
The InChIKey is SXYAWCKKOBGMAP-XEBKBJJBSA-N. The full InChI is InChI=1S/C23H22F4N4O2/c1-12(17-7-15(32)8-19(22(17)24)23(25,26)27)29-21-9-28-30-20-5-3-13(6-18(20)21)31-10-16-4-2-14(31)11-33-16/h3,5-9,12,14,16,32H,2,4,10-11H2,1H3,(H,29,30)/t12-,14?,16?/m1/s1.
What are the key properties of 4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol?
4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol has a molecular weight of 462.45 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(1R)-1-[[6-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)cinnolin-4-yl]amino]ethyl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171503958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).