About 2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane
2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 166518863) has the molecular formula C24H31BrFN3OSi
and a molecular weight of 504.52 g/mol. Its IUPAC name is 2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane |
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| PubChem CID | 166518863 |
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| Molecular Formula | C24H31BrFN3OSi |
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| Molecular Weight | 504.52 g/mol |
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| Exact Mass | 503.14 |
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| IUPAC Name | 2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane |
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| SMILES | Cc1cc(-c2nn(COCC[Si](C)(C)C)c3cc(F)c(Br)cc23)cc2c1CCN(C)C2 |
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| InChI | InChI=1S/C24H31BrFN3OSi/c1-16-10-17(11-18-14-28(2)7-6-19(16)18)24-20-12-21(25)22(26)13-23(20)29(27-24)15-30-8-9-31(3,4)5/h10-13H,6-9,14-15H2,1-5H3 |
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| InChIKey | BVXDHYSFHUZPFI-UHFFFAOYSA-N |
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| XLogP | 6.21 |
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| TPSA | 30.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.52 |
| LogP ≤ 5 | 6.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane (CID 166518863) is 2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane is Cc1cc(-c2nn(COCC[Si](C)(C)C)c3cc(F)c(Br)cc23)cc2c1CCN(C)C2.
What is the InChIKey of 2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is BVXDHYSFHUZPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrFN3OSi/c1-16-10-17(11-18-14-28(2)7-6-19(16)18)24-20-12-21(25)22(26)13-23(20)29(27-24)15-30-8-9-31(3,4)5/h10-13H,6-9,14-15H2,1-5H3.
What are the key properties of 2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 504.52 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-fluoroindazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 166518863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).