5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione

C22H20FN2O7P — CID 10254295

IUPAC5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
SMILESCOP(=O)(CCOc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OC
InChIInChI=1S/C22H20FN2O7P/c1-30-33(29,31-2)11-10-32-20-15-4-3-9-24-18(15)19(26)16-17(20)22(28)25(21(16)27)12-13-5-7-14(23)8-6-13/h3-9,26H,10-12H2,1-2H3
InChIKeyYIYOINYNIUMBHD-UHFFFAOYSA-N
MW474.38 g/mol
LogP3.74
Rot. Bonds8

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

5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione (PubChem CID 10254295) has the molecular formula C22H20FN2O7P and a molecular weight of 474.38 g/mol. Its IUPAC name is 5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione.

Molecular Properties

Compound Name5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
PubChem CID10254295
Molecular FormulaC22H20FN2O7P
Molecular Weight474.38 g/mol
Exact Mass474.10
IUPAC Name5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
SMILESCOP(=O)(CCOc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OC
InChIInChI=1S/C22H20FN2O7P/c1-30-33(29,31-2)11-10-32-20-15-4-3-9-24-18(15)19(26)16-17(20)22(28)25(21(16)27)12-13-5-7-14(23)8-6-13/h3-9,26H,10-12H2,1-2H3
InChIKeyYIYOINYNIUMBHD-UHFFFAOYSA-N
XLogP3.74
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione?
The IUPAC name of 5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione (CID 10254295) is 5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione.
What is the SMILES notation for 5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione?
The canonical SMILES for 5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione is COP(=O)(CCOc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OC.
What is the InChIKey of 5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione?
The InChIKey is YIYOINYNIUMBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN2O7P/c1-30-33(29,31-2)11-10-32-20-15-4-3-9-24-18(15)19(26)16-17(20)22(28)25(21(16)27)12-13-5-7-14(23)8-6-13/h3-9,26H,10-12H2,1-2H3.
What are the key properties of 5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione?
5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione has a molecular weight of 474.38 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione is sourced from PubChem (CID 10254295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).