About 1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene
1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene (PubChem CID 91808137) has the molecular formula C25H18FN7O
and a molecular weight of 451.47 g/mol. Its IUPAC name is 1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene.
Molecular Properties
| Compound Name | 1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene |
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| PubChem CID | 91808137 |
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| Molecular Formula | C25H18FN7O |
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| Molecular Weight | 451.47 g/mol |
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| Exact Mass | 451.16 |
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| IUPAC Name | 1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene |
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| SMILES | CC(/N=N/c1nc2ccccc2o1)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1 |
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| InChI | InChI=1S/C25H18FN7O/c1-15(30-31-25-29-21-6-2-3-7-23(21)34-25)20-8-9-24-28-14-18(33(24)32-20)12-17-11-16-5-4-10-27-22(16)13-19(17)26/h2-11,13-15H,12H2,1H3/b31-30+ |
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| InChIKey | HUTSVBOMRAFHBX-NVQSTNCTSA-N |
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| XLogP | 5.99 |
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| TPSA | 93.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 451.47 |
| LogP ≤ 5 | 5.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene?
The IUPAC name of 1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene (CID 91808137) is 1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene.
What is the SMILES notation for 1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene?
The canonical SMILES for 1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene is CC(/N=N/c1nc2ccccc2o1)c1ccc2ncc(Cc3cc4cccnc4cc3F)n2n1.
What is the InChIKey of 1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene?
The InChIKey is HUTSVBOMRAFHBX-NVQSTNCTSA-N. The full InChI is InChI=1S/C25H18FN7O/c1-15(30-31-25-29-21-6-2-3-7-23(21)34-25)20-8-9-24-28-14-18(33(24)32-20)12-17-11-16-5-4-10-27-22(16)13-19(17)26/h2-11,13-15H,12H2,1H3/b31-30+.
What are the key properties of 1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene?
1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene has a molecular weight of 451.47 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-yl-[1-[3-[(7-fluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]ethyl]diazene is sourced from PubChem (CID 91808137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).