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

C23H24FN2O6P — CID 10457596

IUPAC5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCCOP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)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/h5-11,27H,3-4,12-14H2,1-2H3
InChIKeyHYXRPNXWHPSEFV-UHFFFAOYSA-N
MW474.43 g/mol
LogP4.84
Rot. Bonds9

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

5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 10457596) has the molecular formula C23H24FN2O6P and a molecular weight of 474.43 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID10457596
Molecular FormulaC23H24FN2O6P
Molecular Weight474.43 g/mol
Exact Mass474.14
IUPAC Name5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCCOP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)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/h5-11,27H,3-4,12-14H2,1-2H3
InChIKeyHYXRPNXWHPSEFV-UHFFFAOYSA-N
XLogP4.84
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10404848
3-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 24872910
3,7-bis[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 24872913
3-[(4-Fluorophenyl)methyl]-9-hydroxy-5-methoxy-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 25218540
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 11957776
N-[[[4-(5,9-Diethoxy-6,8-dihydro-6-oxo-7H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methyl]sulfonyl]benzeneacetamide
CID 15948329
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-fluorophenyl)acetamide
CID 15948439
N-(4-(5,9-diethoxy-6-oxo-6H-pyrrolo[3,4-g]quinolin-7(8H)-yl)-3-methylphenethyl)-2-(2-methoxyphenyl)acetamide
CID 53317842
N-(1-(4-(5,9-diethoxy-6-oxo-6H-pyrrolo[3,4-g]quinolin-7(8H)-yl)-3-methylphenyl)propan-2-yl)-2-(2-methoxyphenyl)acetamide
CID 53321772
7-(4-Fluorobenzyl)-9-hydroxy-5-methoxy-6-methyl-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 9998118
3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid
CID 10003467
7'-[(4-Fluorophenyl)methyl]-9'-hydroxy-5'-methoxy-spiro[cyclopropane-1,6'-pyrrolo[3,4-g]quinoline]-8'-one
CID 10021665

Frequently Asked Questions

What is the IUPAC name of 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one (CID 10457596) is 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one is CCOP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)OCC.
What is the InChIKey of 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is HYXRPNXWHPSEFV-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/h5-11,27H,3-4,12-14H2,1-2H3.
What are the key properties of 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one?
5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 474.43 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 10457596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).