9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione

C36H33FN2O4Si — CID 58928821

IUPAC9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
SMILESC[Si](C)(C)CCOc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C36H33FN2O4Si/c1-44(2,3)22-21-42-33-28-15-10-20-38-31(28)34(43-32(25-11-6-4-7-12-25)26-13-8-5-9-14-26)30-29(33)35(40)39(36(30)41)23-24-16-18-27(37)19-17-24/h4-20,32H,21-23H2,1-3H3
InChIKeyRHRAGNIMQSQPJG-UHFFFAOYSA-N
MW604.75 g/mol
LogP8.06
Rot. Bonds10

About 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione (PubChem CID 58928821) has the molecular formula C36H33FN2O4Si and a molecular weight of 604.75 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione.

Molecular Properties

Compound Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
PubChem CID58928821
Molecular FormulaC36H33FN2O4Si
Molecular Weight604.75 g/mol
Exact Mass604.22
IUPAC Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
SMILESC[Si](C)(C)CCOc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O
InChIInChI=1S/C36H33FN2O4Si/c1-44(2,3)22-21-42-33-28-15-10-20-38-31(28)34(43-32(25-11-6-4-7-12-25)26-13-8-5-9-14-26)30-29(33)35(40)39(36(30)41)23-24-16-18-27(37)19-17-24/h4-20,32H,21-23H2,1-3H3
InChIKeyRHRAGNIMQSQPJG-UHFFFAOYSA-N
XLogP8.06
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?
The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione (CID 58928821) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione.
What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?
The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione is C[Si](C)(C)CCOc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O.
What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?
The InChIKey is RHRAGNIMQSQPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN2O4Si/c1-44(2,3)22-21-42-33-28-15-10-20-38-31(28)34(43-32(25-11-6-4-7-12-25)26-13-8-5-9-14-26)30-29(33)35(40)39(36(30)41)23-24-16-18-27(37)19-17-24/h4-20,32H,21-23H2,1-3H3.
What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione has a molecular weight of 604.75 g/mol, XLogP of 8.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-5-(2-trimethylsilylethoxy)pyrrolo[3,4-g]quinoline-6,8-dione is sourced from PubChem (CID 58928821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).