7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal

C40H51FN3O8P — CID 143048671

About 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal

7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal (PubChem CID 143048671) has the molecular formula C40H51FN3O8P and a molecular weight of 751.83 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal.

Molecular Properties

• Compound Name: 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal
• PubChem CID: 143048671
• Molecular Formula: C40H51FN3O8P
• Molecular Weight: 751.83 g/mol
• Exact Mass: 751.34
• IUPAC Name: 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal
• SMILES: CCCN(CCC)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.CCCP(=O)(Oc1ccccc1)OC(C)C=O.CCOC
• InChI: InChI=1S/C25H26FN3O3.C12H17O4P.C3H8O/c1-3-12-28(13-4-2)24(31)20-18-6-5-11-27-22(18)23(30)21-19(20)15-29(25(21)32)14-16-7-9-17(26)10-8-16;1-3-9-17(14,15-11(2)10-13)16-12-7-5-4-6-8-12;1-3-4-2/h5-11,30H,3-4,12-15H2,1-2H3;4-8,10-11H,3,9H2,1-2H3;3H2,1-2H3
• InChIKey: SHSLWPZZACXNOO-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 135.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.83
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal?

The IUPAC name of 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal (CID 143048671) is 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal.

What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal?

The canonical SMILES for 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal is CCCN(CCC)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.CCCP(=O)(Oc1ccccc1)OC(C)C=O.CCOC.

What is the InChIKey of 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal?

The InChIKey is SHSLWPZZACXNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3.C12H17O4P.C3H8O/c1-3-12-28(13-4-2)24(31)20-18-6-5-11-27-22(18)23(30)21-19(20)15-29(25(21)32)14-16-7-9-17(26)10-8-16;1-3-9-17(14,15-11(2)10-13)16-12-7-5-4-6-8-12;1-3-4-2/h5-11,30H,3-4,12-15H2,1-2H3;4-8,10-11H,3,9H2,1-2H3;3H2,1-2H3.

What are the key properties of 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal?

7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal has a molecular weight of 751.83 g/mol, XLogP of 8.42, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N,N-dipropyl-6H-pyrrolo[3,4-g]quinoline-5-carboxamide;methoxyethane;2-[phenoxy(propyl)phosphoryl]oxypropanal is sourced from PubChem (CID 143048671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).