2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid

C25H26FN4O7P — CID 10415005

About 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid

2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid (PubChem CID 10415005) has the molecular formula C25H26FN4O7P and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid
• PubChem CID: 10415005
• Molecular Formula: C25H26FN4O7P
• Molecular Weight: 544.48 g/mol
• Exact Mass: 544.15
• IUPAC Name: 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid
• SMILES: O=C(Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)N1CCN(CCP(=O)(O)O)CC1
• InChI: InChI=1S/C25H26FN4O7P/c26-17-5-3-16(4-6-17)14-30-15-19-20(24(30)32)22(31)21-18(2-1-7-27-21)23(19)37-25(33)29-10-8-28(9-11-29)12-13-38(34,35)36/h1-7,31H,8-15H2,(H2,34,35,36)
• InChIKey: CCTHAJBCMSCSAN-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 143.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid?

The IUPAC name of 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid (CID 10415005) is 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid?

The canonical SMILES for 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid is O=C(Oc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)N1CCN(CCP(=O)(O)O)CC1.

What is the InChIKey of 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid?

The InChIKey is CCTHAJBCMSCSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN4O7P/c26-17-5-3-16(4-6-17)14-30-15-19-20(24(30)32)22(31)21-18(2-1-7-27-21)23(19)37-25(33)29-10-8-28(9-11-29)12-13-38(34,35)36/h1-7,31H,8-15H2,(H2,34,35,36).

What are the key properties of 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid?

2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid has a molecular weight of 544.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxycarbonyl]piperazin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 10415005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).