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

IUPAC2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid
SMILESCOc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2SCCP(=O)(O)O
InChIInChI=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)
InChIKeyICDKKYLVTJNVOE-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.65
Rot. Bonds7

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 Name2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid
PubChem CID71037995
Molecular FormulaC21H20FN2O6PS
Molecular Weight478.44 g/mol
Exact Mass478.08
IUPAC Name2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid
SMILESCOc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2SCCP(=O)(O)O
InChIInChI=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)
InChIKeyICDKKYLVTJNVOE-UHFFFAOYSA-N
XLogP3.65
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).