About 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile
2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile (PubChem CID 59682760) has the molecular formula C30H36FN3O2Si
and a molecular weight of 517.72 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile |
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| PubChem CID | 59682760 |
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| Molecular Formula | C30H36FN3O2Si |
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| Molecular Weight | 517.72 g/mol |
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| Exact Mass | 517.26 |
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| IUPAC Name | 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile |
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| SMILES | CC(C)[Si](Oc1c2c(c(CC#N)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C |
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| InChI | InChI=1S/C30H36FN3O2Si/c1-18(2)37(19(3)4,20(5)6)36-29-27-26(17-34(7)30(27)35)24(12-13-32)25-15-22(16-33-28(25)29)14-21-8-10-23(31)11-9-21/h8-11,15-16,18-20H,12,14,17H2,1-7H3 |
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| InChIKey | YYMBJYMPZZPEHE-UHFFFAOYSA-N |
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| XLogP | 7.17 |
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| TPSA | 66.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.72 |
| LogP ≤ 5 | 7.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile (CID 59682760) is 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile is CC(C)[Si](Oc1c2c(c(CC#N)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile?
The InChIKey is YYMBJYMPZZPEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O2Si/c1-18(2)37(19(3)4,20(5)6)36-29-27-26(17-34(7)30(27)35)24(12-13-32)25-15-22(16-33-28(25)29)14-21-8-10-23(31)11-9-21/h8-11,15-16,18-20H,12,14,17H2,1-7H3.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile?
2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile has a molecular weight of 517.72 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile is sourced from PubChem (CID 59682760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).