About 5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol (PubChem CID 162346948) has the molecular formula C34H35FN6O3
and a molecular weight of 594.69 g/mol. Its IUPAC name is 5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol.
Molecular Properties
| Compound Name | 5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol |
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| PubChem CID | 162346948 |
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| Molecular Formula | C34H35FN6O3 |
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| Molecular Weight | 594.69 g/mol |
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| Exact Mass | 594.28 |
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| IUPAC Name | 5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol |
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| SMILES | [N-]=[N+]=NCCCCCCCCOc1ccc(Cc2c(-c3ccc(O)cc3)nc(Cc3ccccc3)c3ncc(O)n23)cc1F |
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| InChI | InChI=1S/C34H35FN6O3/c35-28-20-25(12-17-31(28)44-19-9-4-2-1-3-8-18-38-40-36)22-30-33(26-13-15-27(42)16-14-26)39-29(21-24-10-6-5-7-11-24)34-37-23-32(43)41(30)34/h5-7,10-17,20,23,42-43H,1-4,8-9,18-19,21-22H2 |
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| InChIKey | YVNCHVADCUIROZ-UHFFFAOYSA-N |
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| XLogP | 8.16 |
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| TPSA | 128.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.69 |
| LogP ≤ 5 | 8.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The IUPAC name of 5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol (CID 162346948) is 5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol.
What is the SMILES notation for 5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The canonical SMILES for 5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol is [N-]=[N+]=NCCCCCCCCOc1ccc(Cc2c(-c3ccc(O)cc3)nc(Cc3ccccc3)c3ncc(O)n23)cc1F.
What is the InChIKey of 5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The InChIKey is YVNCHVADCUIROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O3/c35-28-20-25(12-17-31(28)44-19-9-4-2-1-3-8-18-38-40-36)22-30-33(26-13-15-27(42)16-14-26)39-29(21-24-10-6-5-7-11-24)34-37-23-32(43)41(30)34/h5-7,10-17,20,23,42-43H,1-4,8-9,18-19,21-22H2.
What are the key properties of 5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol has a molecular weight of 594.69 g/mol, XLogP of 8.16, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(8-azidooctoxy)-3-fluorophenyl]methyl]-8-benzyl-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol is sourced from PubChem (CID 162346948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).