5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione

C25H26FN2O7P — CID 142886041

IUPAC5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
SMILESCCOP(COc1c2c(c(OCOC)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OCC
InChIInChI=1S/C25H26FN2O7P/c1-4-34-36(35-5-2)15-33-22-18-7-6-12-27-21(18)23(32-14-31-3)20-19(22)24(29)28(25(20)30)13-16-8-10-17(26)11-9-16/h6-12H,4-5,13-15H2,1-3H3
InChIKeyHJGXIWRNWJTATJ-UHFFFAOYSA-N
MW516.46 g/mol
LogP4.87
Rot. Bonds12

About 5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione

5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione (PubChem CID 142886041) has the molecular formula C25H26FN2O7P and a molecular weight of 516.46 g/mol. Its IUPAC name is 5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione.

Molecular Properties

Compound Name5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
PubChem CID142886041
Molecular FormulaC25H26FN2O7P
Molecular Weight516.46 g/mol
Exact Mass516.15
IUPAC Name5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
SMILESCCOP(COc1c2c(c(OCOC)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OCC
InChIInChI=1S/C25H26FN2O7P/c1-4-34-36(35-5-2)15-33-22-18-7-6-12-27-21(18)23(32-14-31-3)20-19(22)24(29)28(25(20)30)13-16-8-10-17(26)11-9-16/h6-12H,4-5,13-15H2,1-3H3
InChIKeyHJGXIWRNWJTATJ-UHFFFAOYSA-N
XLogP4.87
TPSA96.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione with MolForge

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Related Compounds

ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate
CID 58928849
[7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate
CID 89291061
5-methoxy-9-(methoxymethoxy)-7-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,4-g]quinoline-6,8-dione
CID 89212632
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxypyrrolo[3,4-g]quinoline-6,8-dione
CID 10450637
2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
CID 158128272
5-ethyl-7-[(4-fluorophenyl)methyl]-9-triethylsilyloxypyrrolo[3,4-g]quinoline-6,8-dione
CID 58712617
7-[(4-fluorophenyl)methyl]-5-methoxy-6-methylidene-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-one
CID 58928874
bromo(trimethyl)silane;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione;[7-[(4-fluorophenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl]oxymethylphosphonic acid
CID 157070934
ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate
CID 142886308
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane
CID 142885951
tert-butyl 2-[7-[(4-fluorophenyl)methyl]-9-hydroxy-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate;ethyl 2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyacetate
CID 158239892
[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-diethylcarbamate
CID 58929011

Frequently Asked Questions

What is the IUPAC name of 5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?
The IUPAC name of 5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione (CID 142886041) is 5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione.
What is the SMILES notation for 5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?
The canonical SMILES for 5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione is CCOP(COc1c2c(c(OCOC)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OCC.
What is the InChIKey of 5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?
The InChIKey is HJGXIWRNWJTATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN2O7P/c1-4-34-36(35-5-2)15-33-22-18-7-6-12-27-21(18)23(32-14-31-3)20-19(22)24(29)28(25(20)30)13-16-8-10-17(26)11-9-16/h6-12H,4-5,13-15H2,1-3H3.
What are the key properties of 5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?
5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione has a molecular weight of 516.46 g/mol, XLogP of 4.87, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione is sourced from PubChem (CID 142886041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).