About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate (PubChem CID 58929045) has the molecular formula C38H37FN2O5Si
and a molecular weight of 648.81 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate.
Molecular Properties
| Compound Name | [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate |
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| PubChem CID | 58929045 |
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| Molecular Formula | C38H37FN2O5Si |
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| Molecular Weight | 648.81 g/mol |
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| Exact Mass | 648.25 |
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| IUPAC Name | [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate |
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| SMILES | CC(=O)OC1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc3c2OCC[Si](C)(C)C)C(=O)N1Cc1ccc(F)cc1 |
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| InChI | InChI=1S/C38H37FN2O5Si/c1-25(42)45-38-32-31(37(43)41(38)24-26-17-19-29(39)20-18-26)36(33-30(16-11-21-40-33)35(32)44-22-23-47(2,3)4)46-34(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-21,34,38H,22-24H2,1-4H3 |
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| InChIKey | KMQKITCXXVYBHM-UHFFFAOYSA-N |
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| XLogP | 8.48 |
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| TPSA | 77.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 648.81 |
| LogP ≤ 5 | 8.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate (CID 58929045) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate is CC(=O)OC1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc3c2OCC[Si](C)(C)C)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate?
The InChIKey is KMQKITCXXVYBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN2O5Si/c1-25(42)45-38-32-31(37(43)41(38)24-26-17-19-29(39)20-18-26)36(33-30(16-11-21-40-33)35(32)44-22-23-47(2,3)4)46-34(27-12-7-5-8-13-27)28-14-9-6-10-15-28/h5-21,34,38H,22-24H2,1-4H3.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate has a molecular weight of 648.81 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-6-yl] acetate is sourced from PubChem (CID 58929045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).