9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid

C59H56F2N6O12P2 — CID 159826261

About 9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid

9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid (PubChem CID 159826261) has the molecular formula C59H56F2N6O12P2 and a molecular weight of 1141.07 g/mol. Its IUPAC name is 9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid.

Molecular Properties

• Compound Name: 9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid
• PubChem CID: 159826261
• Molecular Formula: C59H56F2N6O12P2
• Molecular Weight: 1141.07 g/mol
• Exact Mass: 1140.34
• IUPAC Name: 9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid
• SMILES: CCOP(=O)(CCNC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)OCC.O=C(NCCP(=O)(O)O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
• InChI: InChI=1S/C38H37FN3O6P.C21H19FN3O6P/c1-3-46-49(45,47-4-2)23-22-41-37(43)32-30-16-11-21-40-34(30)36(48-35(27-12-7-5-8-13-27)28-14-9-6-10-15-28)33-31(32)25-42(38(33)44)24-26-17-19-29(39)20-18-26;22-13-5-3-12(4-6-13)10-25-11-15-16(20(27)24-8-9-32(29,30)31)14-2-1-7-23-18(14)19(26)17(15)21(25)28/h5-21,35H,3-4,22-25H2,1-2H3,(H,41,43);1-7,26H,8-11H2,(H,24,27)(H2,29,30,31)
• InChIKey: NMWJQKXDRSXSKD-UHFFFAOYSA-N
• XLogP: 9.84
• TPSA: 247.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.07
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid?

The IUPAC name of 9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid (CID 159826261) is 9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid.

What is the SMILES notation for 9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid?

The canonical SMILES for 9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid is CCOP(=O)(CCNC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)OCC.O=C(NCCP(=O)(O)O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.

What is the InChIKey of 9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid?

The InChIKey is NMWJQKXDRSXSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN3O6P.C21H19FN3O6P/c1-3-46-49(45,47-4-2)23-22-41-37(43)32-30-16-11-21-40-34(30)36(48-35(27-12-7-5-8-13-27)28-14-9-6-10-15-28)33-31(32)25-42(38(33)44)24-26-17-19-29(39)20-18-26;22-13-5-3-12(4-6-13)10-25-11-15-16(20(27)24-8-9-32(29,30)31)14-2-1-7-23-18(14)19(26)17(15)21(25)28/h5-21,35H,3-4,22-25H2,1-2H3,(H,41,43);1-7,26H,8-11H2,(H,24,27)(H2,29,30,31).

What are the key properties of 9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid?

9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid has a molecular weight of 1141.07 g/mol, XLogP of 9.84, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzhydryloxy-N-(2-diethoxyphosphorylethyl)-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid is sourced from PubChem (CID 159826261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).