5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol

C23H24FN2O6P — CID 90692096

IUPAC5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
SMILESCCOP(=O)(COc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)OCC
InChIInChI=1S/C23H24FN2O6P/c1-3-31-33(29,32-4-2)14-30-22-17-6-5-11-25-20(17)21(27)19-18(22)13-26(23(19)28)12-15-7-9-16(24)10-8-15/h5-11,13,27-28H,3-4,12,14H2,1-2H3
InChIKeyNWBIPDKIIAMMGJ-UHFFFAOYSA-N
MW474.43 g/mol
LogP5.39
Rot. Bonds9

About 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol

5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol (PubChem CID 90692096) has the molecular formula C23H24FN2O6P and a molecular weight of 474.43 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
PubChem CID90692096
Molecular FormulaC23H24FN2O6P
Molecular Weight474.43 g/mol
Exact Mass474.14
IUPAC Name5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
SMILESCCOP(=O)(COc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)OCC
InChIInChI=1S/C23H24FN2O6P/c1-3-31-33(29,32-4-2)14-30-22-17-6-5-11-25-20(17)21(27)19-18(22)13-26(23(19)28)12-15-7-9-16(24)10-8-15/h5-11,13,27-28H,3-4,12,14H2,1-2H3
InChIKeyNWBIPDKIIAMMGJ-UHFFFAOYSA-N
XLogP5.39
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10383471
7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 11726510
5-[(4-Propan-2-ylphenyl)methoxy]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145973264
5-[(6-Methoxyindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977585
5-[(5-Methoxy-2-methylindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977618
1-[[8-Hydroxy-7-(pyrrolidin-1-ylmethyl)quinolin-5-yl]methyl]-6-methoxyindole-3-carbonitrile
CID 145974744
5-Phenylmethoxy-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977148
7-(4-Fluoro-benzyl)-6,9-dihydroxy-5-methoxy-6-phenyl-6,7-dihydro-pyrrolo[3,4-g]quinolin-8-one
CID 10002771
5-[Bis(prop-2-enoxy)phosphorylmethoxy]-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
CID 10006601
2-[7-[(4-Fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethylphosphonic acid
CID 10072234
5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10074305
5-(2-Dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
CID 10254295

Frequently Asked Questions

What is the IUPAC name of 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
The IUPAC name of 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol (CID 90692096) is 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol.
What is the SMILES notation for 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
The canonical SMILES for 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol is CCOP(=O)(COc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)OCC.
What is the InChIKey of 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
The InChIKey is NWBIPDKIIAMMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN2O6P/c1-3-31-33(29,32-4-2)14-30-22-17-6-5-11-25-20(17)21(27)19-18(22)13-26(23(19)28)12-15-7-9-16(24)10-8-15/h5-11,13,27-28H,3-4,12,14H2,1-2H3.
What are the key properties of 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol has a molecular weight of 474.43 g/mol, XLogP of 5.39, 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]pyrrolo[3,4-g]quinoline-8,9-diol is sourced from PubChem (CID 90692096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).