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

C63H85BrF2N4O14P2Si3 — CID 157070934

IUPACbromo(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
SMILESCC(C)[Si](Oc1c2c(c(OCP(=O)(O)O)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O)(C(C)C)C(C)C.CCOP(=O)(COc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OCC.C[Si](C)(C)Br
InChIInChI=1S/C32H42FN2O7PSi.C28H34FN2O7PSi.C3H9BrSi/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;1-16(2)40(17(3)4,18(5)6)38-26-23-22(25(37-15-39(34,35)36)21-8-7-13-30-24(21)26)27(32)31(28(23)33)14-19-9-11-20(29)12-10-19;1-5(2,3)4/h11-17,20-22H,9-10,18-19H2,1-8H3;7-13,16-18H,14-15H2,1-6H3,(H2,34,35,36);1-3H3
InChIKeyACKPBGJZAOFFPI-UHFFFAOYSA-N
MW1386.49 g/mol
LogP16.78
Rot. Bonds24

About 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

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 (PubChem CID 157070934) has the molecular formula C63H85BrF2N4O14P2Si3 and a molecular weight of 1386.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebromo(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
PubChem CID157070934
Molecular FormulaC63H85BrF2N4O14P2Si3
Molecular Weight1386.49 g/mol
Exact Mass1384.40
IUPAC Namebromo(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
SMILESCC(C)[Si](Oc1c2c(c(OCP(=O)(O)O)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O)(C(C)C)C(C)C.CCOP(=O)(COc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OCC.C[Si](C)(C)Br
InChIInChI=1S/C32H42FN2O7PSi.C28H34FN2O7PSi.C3H9BrSi/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;1-16(2)40(17(3)4,18(5)6)38-26-23-22(25(37-15-39(34,35)36)21-8-7-13-30-24(21)26)27(32)31(28(23)33)14-19-9-11-20(29)12-10-19;1-5(2,3)4/h11-17,20-22H,9-10,18-19H2,1-8H3;7-13,16-18H,14-15H2,1-6H3,(H2,34,35,36);1-3H3
InChIKeyACKPBGJZAOFFPI-UHFFFAOYSA-N
XLogP16.78
TPSA230.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001386.49
LogP ≤ 516.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
7-[(4-fluorophenyl)methyl]-5-methoxy-6-methylidene-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-one
CID 58928874
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
5-ethyl-7-[(4-fluorophenyl)methyl]-9-triethylsilyloxypyrrolo[3,4-g]quinoline-6,8-dione
CID 58712617
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-methoxypyrrolo[3,4-g]quinoline-6,8-dione
CID 10450637
5-(diethoxyphosphanylmethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
CID 142886041
ethyl [7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] carbonate
CID 58928849
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
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;ethane
CID 142885951
[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
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
[7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl] fluoromethanesulfonate
CID 89291061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[Si](Oc1c2c(c(OCP(=O)(O)O)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O)(C(C)C)C(C)C.CCOP(=O)(COc1c2c(c(O[Si](C(C)C)(C(C)C)C(C)C)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)OCC.C[Si](C)(C)Br.
What is the InChIKey of 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?
The InChIKey is ACKPBGJZAOFFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42FN2O7PSi.C28H34FN2O7PSi.C3H9BrSi/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;1-16(2)40(17(3)4,18(5)6)38-26-23-22(25(37-15-39(34,35)36)21-8-7-13-30-24(21)26)27(32)31(28(23)33)14-19-9-11-20(29)12-10-19;1-5(2,3)4/h11-17,20-22H,9-10,18-19H2,1-8H3;7-13,16-18H,14-15H2,1-6H3,(H2,34,35,36);1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1386.49 g/mol, XLogP of 16.78, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157070934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).