5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one

C23H24FN2O7P — CID 10074305

IUPAC5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCCOP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O)OCC
InChIInChI=1S/C23H24FN2O7P/c1-3-32-34(30,33-4-2)13-31-21-16-6-5-11-25-19(16)20(27)17-18(21)23(29)26(22(17)28)12-14-7-9-15(24)10-8-14/h5-11,23,27,29H,3-4,12-13H2,1-2H3
InChIKeyZLEPXYVSUXKIOY-UHFFFAOYSA-N
MW490.42 g/mol
LogP4.33
Rot. Bonds9

About 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one

5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 10074305) has the molecular formula C23H24FN2O7P and a molecular weight of 490.42 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID10074305
Molecular FormulaC23H24FN2O7P
Molecular Weight490.42 g/mol
Exact Mass490.13
IUPAC Name5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCCOP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O)OCC
InChIInChI=1S/C23H24FN2O7P/c1-3-32-34(30,33-4-2)13-31-21-16-6-5-11-25-19(16)20(27)17-18(21)23(29)26(22(17)28)12-14-7-9-15(24)10-8-14/h5-11,23,27,29H,3-4,12-13H2,1-2H3
InChIKeyZLEPXYVSUXKIOY-UHFFFAOYSA-N
XLogP4.33
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one (CID 10074305) is 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one is CCOP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O)OCC.
What is the InChIKey of 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is ZLEPXYVSUXKIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN2O7P/c1-3-32-34(30,33-4-2)13-31-21-16-6-5-11-25-19(16)20(27)17-18(21)23(29)26(22(17)28)12-14-7-9-15(24)10-8-14/h5-11,23,27,29H,3-4,12-13H2,1-2H3.
What are the key properties of 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 490.42 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 10074305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).