About 2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione
2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione (PubChem CID 22176401) has the molecular formula C35H29FN2O4
and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione |
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| PubChem CID | 22176401 |
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| Molecular Formula | C35H29FN2O4 |
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| Molecular Weight | 560.63 g/mol |
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| Exact Mass | 560.21 |
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| IUPAC Name | 2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione |
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| SMILES | CC(C)Cn1c(CN2C(=O)c3ccccc3C2=O)c(-c2cccc(F)c2)c2cc(OCc3ccccc3)ccc2c1=O |
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| InChI | InChI=1S/C35H29FN2O4/c1-22(2)19-37-31(20-38-34(40)27-13-6-7-14-28(27)35(38)41)32(24-11-8-12-25(36)17-24)30-18-26(15-16-29(30)33(37)39)42-21-23-9-4-3-5-10-23/h3-18,22H,19-21H2,1-2H3 |
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| InChIKey | MLEJVLFMCBCEBZ-UHFFFAOYSA-N |
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| XLogP | 6.84 |
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| TPSA | 68.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.63 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione (CID 22176401) is 2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione is CC(C)Cn1c(CN2C(=O)c3ccccc3C2=O)c(-c2cccc(F)c2)c2cc(OCc3ccccc3)ccc2c1=O.
What is the InChIKey of 2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is MLEJVLFMCBCEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN2O4/c1-22(2)19-37-31(20-38-34(40)27-13-6-7-14-28(27)35(38)41)32(24-11-8-12-25(36)17-24)30-18-26(15-16-29(30)33(37)39)42-21-23-9-4-3-5-10-23/h3-18,22H,19-21H2,1-2H3.
What are the key properties of 2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione?
2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 560.63 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinolin-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 22176401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).