2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid

C20H16FN2O7P — CID 10072234

IUPAC2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid
SMILESO=C1c2c(c(O)c3ncccc3c2OCCP(=O)(O)O)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H16FN2O7P/c21-12-5-3-11(4-6-12)10-23-19(25)14-15(20(23)26)18(30-8-9-31(27,28)29)13-2-1-7-22-16(13)17(14)24/h1-7,24H,8-10H2,(H2,27,28,29)
InChIKeyCGKDVZCYQDZAPI-UHFFFAOYSA-N
MW446.33 g/mol
LogP2.43
Rot. Bonds6

About 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid

2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid (PubChem CID 10072234) has the molecular formula C20H16FN2O7P and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid.

Molecular Properties

Compound Name2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid
PubChem CID10072234
Molecular FormulaC20H16FN2O7P
Molecular Weight446.33 g/mol
Exact Mass446.07
IUPAC Name2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid
SMILESO=C1c2c(c(O)c3ncccc3c2OCCP(=O)(O)O)C(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H16FN2O7P/c21-12-5-3-11(4-6-12)10-23-19(25)14-15(20(23)26)18(30-8-9-31(27,28)29)13-2-1-7-22-16(13)17(14)24/h1-7,24H,8-10H2,(H2,27,28,29)
InChIKeyCGKDVZCYQDZAPI-UHFFFAOYSA-N
XLogP2.43
TPSA137.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid?
The IUPAC name of 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid (CID 10072234) is 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid.
What is the SMILES notation for 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid?
The canonical SMILES for 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid is O=C1c2c(c(O)c3ncccc3c2OCCP(=O)(O)O)C(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid?
The InChIKey is CGKDVZCYQDZAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN2O7P/c21-12-5-3-11(4-6-12)10-23-19(25)14-15(20(23)26)18(30-8-9-31(27,28)29)13-2-1-7-22-16(13)17(14)24/h1-7,24H,8-10H2,(H2,27,28,29).
What are the key properties of 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid?
2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid has a molecular weight of 446.33 g/mol, XLogP of 2.43, 6 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-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid is sourced from PubChem (CID 10072234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).