About 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one
3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58000005) has the molecular formula C33H43FN2O2Si2
and a molecular weight of 574.89 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one.
Molecular Properties
| Compound Name | 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one |
|---|
| PubChem CID | 58000005 |
|---|
| Molecular Formula | C33H43FN2O2Si2 |
|---|
| Molecular Weight | 574.89 g/mol |
|---|
| Exact Mass | 574.28 |
|---|
| IUPAC Name | 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one |
|---|
| SMILES | CC(C)[Si](Oc1c2c(c(C#C[Si](C)(C)C)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C |
|---|
| InChI | InChI=1S/C33H43FN2O2Si2/c1-21(2)40(22(3)4,23(5)6)38-32-30-29(20-36(7)33(30)37)27(15-16-39(8,9)10)28-18-25(19-35-31(28)32)17-24-11-13-26(34)14-12-24/h11-14,18-19,21-23H,17,20H2,1-10H3 |
|---|
| InChIKey | ZZGCVCZRTDEIHD-UHFFFAOYSA-N |
|---|
| XLogP | 8.33 |
|---|
| TPSA | 42.43 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 574.89 |
| LogP ≤ 5 | 8.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58000005) is 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one is CC(C)[Si](Oc1c2c(c(C#C[Si](C)(C)C)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is ZZGCVCZRTDEIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN2O2Si2/c1-21(2)40(22(3)4,23(5)6)38-32-30-29(20-36(7)33(30)37)27(15-16-39(8,9)10)28-18-25(19-35-31(28)32)17-24-11-13-26(34)14-12-24/h11-14,18-19,21-23H,17,20H2,1-10H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one?
3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 574.89 g/mol, XLogP of 8.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-methyl-5-(2-trimethylsilylethynyl)-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58000005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).