5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde

C57H69F5N4O15P2Si — CID 158628679

IUPAC5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde
SMILESCCOP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O)OCC.CCOP(=O)(COc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O)OCC.O=CC(F)(F)F
InChIInChI=1S/C32H44FN2O7PSi.C23H24FN2O7P.C2HF3O/c1-9-40-43(38,41-10-2)19-39-29-25-12-11-17-34-28(25)30(42-44(20(3)4,21(5)6)22(7)8)27-26(29)31(36)35(32(27)37)18-23-13-15-24(33)16-14-23;1-3-32-34(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;3-2(4,5)1-6/h11-17,20-22,31,36H,9-10,18-19H2,1-8H3;5-11,23,27,29H,3-4,12-13H2,1-2H3;1H
InChIKeyHYXNKHIOXZXDHF-UHFFFAOYSA-N
MW1235.22 g/mol
LogP13.25
Rot. Bonds23

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-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde

5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde (PubChem CID 158628679) has the molecular formula C57H69F5N4O15P2Si and a molecular weight of 1235.22 g/mol. Its IUPAC name is 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde
PubChem CID158628679
Molecular FormulaC57H69F5N4O15P2Si
Molecular Weight1235.22 g/mol
Exact Mass1234.39
IUPAC Name5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde
SMILESCCOP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O)OCC.CCOP(=O)(COc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O)OCC.O=CC(F)(F)F
InChIInChI=1S/C32H44FN2O7PSi.C23H24FN2O7P.C2HF3O/c1-9-40-43(38,41-10-2)19-39-29-25-12-11-17-34-28(25)30(42-44(20(3)4,21(5)6)22(7)8)27-26(29)31(36)35(32(27)37)18-23-13-15-24(33)16-14-23;1-3-32-34(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;3-2(4,5)1-6/h11-17,20-22,31,36H,9-10,18-19H2,1-8H3;5-11,23,27,29H,3-4,12-13H2,1-2H3;1H
InChIKeyHYXNKHIOXZXDHF-UHFFFAOYSA-N
XLogP13.25
TPSA242.91 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.22
LogP ≤ 513.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

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
N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 58836724
2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]ethylphosphonic acid
CID 71037995
7-[(4-fluorophenyl)methyl]-5-methoxy-6-methylidene-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-one
CID 58928874
5-diethoxyphosphoryl-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58652595
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxypyrrolo[3,4-g]quinoline-6,8-dione
CID 10450637
N,N-dimethylsulfamoyl chloride;[7-[(4-fluorophenyl)methyl]-6,8-dioxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinoline-6,8-dione;[7-[(4-fluorophenyl)methyl]-6-methylidene-8-oxo-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
CID 162001713
N,N-diethyl-3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanamide;7-[(4-fluorophenyl)methyl]-9-hydroxy-5,6-dimethoxy-6H-pyrrolo[3,4-g]quinolin-8-one;3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoic acid;methyl 3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-6-yl]sulfanyl]propanoate
CID 160836083
[7-[(4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylcarbamoyl)piperazine-1-carboxylate
CID 58928891
[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
CID 91440869
ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
CID 59688038
N-(diethoxyphosphorylmethyl)-7-[(4-fluorophenyl)methyl]-9-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 58928953

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;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name 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-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde (CID 158628679) is 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde is CCOP(=O)(COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O)OCC.CCOP(=O)(COc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2O)OCC.O=CC(F)(F)F.
What is the InChIKey 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-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is HYXNKHIOXZXDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN2O7PSi.C23H24FN2O7P.C2HF3O/c1-9-40-43(38,41-10-2)19-39-29-25-12-11-17-34-28(25)30(42-44(20(3)4,21(5)6)22(7)8)27-26(29)31(36)35(32(27)37)18-23-13-15-24(33)16-14-23;1-3-32-34(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;3-2(4,5)1-6/h11-17,20-22,31,36H,9-10,18-19H2,1-8H3;5-11,23,27,29H,3-4,12-13H2,1-2H3;1H.
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-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde?
5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6,9-dihydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 1235.22 g/mol, XLogP of 13.25, 23 rotatable bonds, 3 hydrogen bond donors, and 17 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;5-(diethoxyphosphorylmethoxy)-7-[(4-fluorophenyl)methyl]-6-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158628679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).