9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one

C36H35FN2O4Si — CID 58928674

IUPAC9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESC[Si](C)(C)CCOc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O
InChIInChI=1S/C36H35FN2O4Si/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/h4-20,32,35,40H,21-23H2,1-3H3
InChIKeyYXYZUJDYEPSRIU-UHFFFAOYSA-N
MW606.77 g/mol
LogP7.91
Rot. Bonds10

About 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one

9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58928674) has the molecular formula C36H35FN2O4Si and a molecular weight of 606.77 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID58928674
Molecular FormulaC36H35FN2O4Si
Molecular Weight606.77 g/mol
Exact Mass606.24
IUPAC Name9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESC[Si](C)(C)CCOc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O
InChIInChI=1S/C36H35FN2O4Si/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/h4-20,32,35,40H,21-23H2,1-3H3
InChIKeyYXYZUJDYEPSRIU-UHFFFAOYSA-N
XLogP7.91
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58928674) is 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one is C[Si](C)(C)CCOc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O.
What is the InChIKey of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is YXYZUJDYEPSRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35FN2O4Si/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/h4-20,32,35,40H,21-23H2,1-3H3.
What are the key properties of 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one?
9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 606.77 g/mol, XLogP of 7.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58928674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).