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

C21H20FN2O6PS — CID 71037995

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

2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid (PubChem CID 71037995) has the molecular formula C21H20FN2O6PS and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid
• PubChem CID: 71037995
• Molecular Formula: C21H20FN2O6PS
• Molecular Weight: 478.44 g/mol
• Exact Mass: 478.08
• IUPAC Name: 2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid
• SMILES: COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2SCCP(=O)(O)O
• InChI: InChI=1S/C21H20FN2O6PS/c1-30-19-14-3-2-8-23-17(14)18(25)15-16(19)21(32-10-9-31(27,28)29)24(20(15)26)11-12-4-6-13(22)7-5-12/h2-8,21,25H,9-11H2,1H3,(H2,27,28,29)
• InChIKey: ICDKKYLVTJNVOE-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 120.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.44
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid (CID 71037995) is 2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid.

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

The canonical SMILES for 2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid is COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2SCCP(=O)(O)O.

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

The InChIKey is ICDKKYLVTJNVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN2O6PS/c1-30-19-14-3-2-8-23-17(14)18(25)15-16(19)21(32-10-9-31(27,28)29)24(20(15)26)11-12-4-6-13(22)7-5-12/h2-8,21,25H,9-11H2,1H3,(H2,27,28,29).

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

2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid has a molecular weight of 478.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid is sourced from PubChem (CID 71037995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).