About [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol
[4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol (PubChem CID 169023600) has the molecular formula C27H25F3N4O2
and a molecular weight of 494.52 g/mol. Its IUPAC name is [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol.
Molecular Properties
| Compound Name | [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol |
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| PubChem CID | 169023600 |
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| Molecular Formula | C27H25F3N4O2 |
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| Molecular Weight | 494.52 g/mol |
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| Exact Mass | 494.19 |
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| IUPAC Name | [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol |
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| SMILES | Nc1nccn2c(C34CCC(CO)(CC3)OC4)nc(-c3ccc(C(F)(F)c4ccccc4F)cc3)c12 |
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| InChI | InChI=1S/C27H25F3N4O2/c28-20-4-2-1-3-19(20)27(29,30)18-7-5-17(6-8-18)21-22-23(31)32-13-14-34(22)24(33-21)25-9-11-26(15-35,12-10-25)36-16-25/h1-8,13-14,35H,9-12,15-16H2,(H2,31,32) |
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| InChIKey | CQZXUMCIZAHLHC-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 85.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 494.52 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol?
The IUPAC name of [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol (CID 169023600) is [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol.
What is the SMILES notation for [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol?
The canonical SMILES for [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol is Nc1nccn2c(C34CCC(CO)(CC3)OC4)nc(-c3ccc(C(F)(F)c4ccccc4F)cc3)c12.
What is the InChIKey of [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol?
The InChIKey is CQZXUMCIZAHLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c28-20-4-2-1-3-19(20)27(29,30)18-7-5-17(6-8-18)21-22-23(31)32-13-14-34(22)24(33-21)25-9-11-26(15-35,12-10-25)36-16-25/h1-8,13-14,35H,9-12,15-16H2,(H2,31,32).
What are the key properties of [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol?
[4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol has a molecular weight of 494.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-amino-1-[4-[difluoro-(2-fluorophenyl)methyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2-oxabicyclo[2.2.2]octan-1-yl]methanol is sourced from PubChem (CID 169023600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).