About 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314516) has the molecular formula C28H22BrF3N6O
and a molecular weight of 595.42 g/mol. Its IUPAC name is 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
Molecular Properties
| Compound Name | 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one |
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| PubChem CID | 167314516 |
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| Molecular Formula | C28H22BrF3N6O |
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| Molecular Weight | 595.42 g/mol |
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| Exact Mass | 594.10 |
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| IUPAC Name | 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one |
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| SMILES | Cc1cc(Br)c2cncc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1 |
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| InChI | InChI=1S/C28H22BrF3N6O/c1-16-7-20-22(24(29)8-16)11-34-12-25(20)38-5-3-18-19(23-14-36(2)35-26(23)28(30,31)32)9-17(10-21(18)27(38)39)13-37-6-4-33-15-37/h4,6-12,14-15H,3,5,13H2,1-2H3 |
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| InChIKey | HGXILKXGVYWDJK-UHFFFAOYSA-N |
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| XLogP | 6.17 |
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| TPSA | 68.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.42 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314516) is 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is Cc1cc(Br)c2cncc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is HGXILKXGVYWDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrF3N6O/c1-16-7-20-22(24(29)8-16)11-34-12-25(20)38-5-3-18-19(23-14-36(2)35-26(23)28(30,31)32)9-17(10-21(18)27(38)39)13-37-6-4-33-15-37/h4,6-12,14-15H,3,5,13H2,1-2H3.
What are the key properties of 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 595.42 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).