About 2-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
2-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 166118921) has the molecular formula C29H26F3N7O3
and a molecular weight of 577.57 g/mol. Its IUPAC name is 2-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.
Molecular Properties
| Compound Name | 2-(7-ethoxy-6-methoxyquinazolin-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 | 166118921 |
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| Molecular Formula | C29H26F3N7O3 |
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| Molecular Weight | 577.57 g/mol |
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| Exact Mass | 577.20 |
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| IUPAC Name | 2-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one |
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| SMILES | CCOc1cc2ncnc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2cc1OC |
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| InChI | InChI=1S/C29H26F3N7O3/c1-4-42-25-12-23-21(11-24(25)41-3)27(35-15-34-23)39-7-5-18-19(22-14-37(2)36-26(22)29(30,31)32)9-17(10-20(18)28(39)40)13-38-8-6-33-16-38/h6,8-12,14-16H,4-5,7,13H2,1-3H3 |
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| InChIKey | GWZQSNBRFRRPQN-UHFFFAOYSA-N |
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| XLogP | 4.90 |
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| TPSA | 100.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 577.57 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 2-(7-ethoxy-6-methoxyquinazolin-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-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 166118921) is 2-(7-ethoxy-6-methoxyquinazolin-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-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCOc1cc2ncnc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2cc1OC.
What is the InChIKey of 2-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is GWZQSNBRFRRPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O3/c1-4-42-25-12-23-21(11-24(25)41-3)27(35-15-34-23)39-7-5-18-19(22-14-37(2)36-26(22)29(30,31)32)9-17(10-20(18)28(39)40)13-38-8-6-33-16-38/h6,8-12,14-16H,4-5,7,13H2,1-3H3.
What are the key properties of 2-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?
2-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 577.57 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethoxy-6-methoxyquinazolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166118921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).