5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde

C46H41F5N4O15P2 — CID 157111558

About 5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde

5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde (PubChem CID 157111558) has the molecular formula C46H41F5N4O15P2 and a molecular weight of 1046.78 g/mol. Its IUPAC name is 5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde
• PubChem CID: 157111558
• Molecular Formula: C46H41F5N4O15P2
• Molecular Weight: 1046.78 g/mol
• Exact Mass: 1046.20
• IUPAC Name: 5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde
• SMILES: COCOc1c2c(c(OCP(C)(=O)OC)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O.COP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OC.O=CC(F)(F)F
• InChI: InChI=1S/C23H22FN2O7P.C21H18FN2O7P.C2HF3O/c1-30-12-32-21-18-17(22(27)26(23(18)28)11-14-6-8-15(24)9-7-14)20(33-13-34(3,29)31-2)16-5-4-10-25-19(16)21;1-29-32(28,30-2)11-31-19-14-4-3-9-23-17(14)18(25)15-16(19)21(27)24(20(15)26)10-12-5-7-13(22)8-6-12;3-2(4,5)1-6/h4-10H,11-13H2,1-3H3;3-9,25H,10-11H2,1-2H3;1H
• InChIKey: AGXKLARSJDUACH-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 236.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.78
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde (CID 157111558) is 5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde is COCOc1c2c(c(OCP(C)(=O)OC)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O.COP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OC.O=CC(F)(F)F.

What is the InChIKey of 5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde?

The InChIKey is AGXKLARSJDUACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN2O7P.C21H18FN2O7P.C2HF3O/c1-30-12-32-21-18-17(22(27)26(23(18)28)11-14-6-8-15(24)9-7-14)20(33-13-34(3,29)31-2)16-5-4-10-25-19(16)21;1-29-32(28,30-2)11-31-19-14-4-3-9-23-17(14)18(25)15-16(19)21(27)24(20(15)26)10-12-5-7-13(22)8-6-12;3-2(4,5)1-6/h4-10H,11-13H2,1-3H3;3-9,25H,10-11H2,1-2H3;1H.

What are the key properties of 5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde?

5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde has a molecular weight of 1046.78 g/mol, XLogP of 8.49, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(dimethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-5-[[methoxy(methyl)phosphoryl]methoxy]pyrrolo[3,4-g]quinoline-6,8-dione;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157111558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).