3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate

C65H74Cl2F5N3O10SSi2 — CID 157058514

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](Oc1c2c(c(OS(=O)(=O)C(F)(F)F)c3cc(Cc4ccc(F)c(Cl)c4)cnc13)CCC2=O)(C(C)C)C(C)C.COc1ccc(CN2Cc3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5ccc(F)c(Cl)c5)cc4c3O)C2=O)c(OC)c1
InChIInChI=1S/C36H42ClFN2O5Si.C29H32ClF4NO5SSi/c1-20(2)46(21(3)4,22(5)6)45-35-32-28(19-40(36(32)42)18-25-10-11-26(43-7)16-31(25)44-8)34(41)27-14-24(17-39-33(27)35)13-23-9-12-30(38)29(37)15-23;1-15(2)42(16(3)4,17(5)6)40-28-25-20(8-10-24(25)36)27(39-41(37,38)29(32,33)34)21-12-19(14-35-26(21)28)11-18-7-9-23(31)22(30)13-18/h9-12,14-17,20-22,41H,13,18-19H2,1-8H3;7,9,12-17H,8,10-11H2,1-6H3
InChIKeyABAQHMADIZEKEK-UHFFFAOYSA-N
MW1311.45 g/mol
LogP17.58
Rot. Bonds20

About 3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate

3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate (PubChem CID 157058514) has the molecular formula C65H74Cl2F5N3O10SSi2 and a molecular weight of 1311.45 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate
PubChem CID157058514
Molecular FormulaC65H74Cl2F5N3O10SSi2
Molecular Weight1311.45 g/mol
Exact Mass1309.39
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate
SMILESCC(C)[Si](Oc1c2c(c(OS(=O)(=O)C(F)(F)F)c3cc(Cc4ccc(F)c(Cl)c4)cnc13)CCC2=O)(C(C)C)C(C)C.COc1ccc(CN2Cc3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5ccc(F)c(Cl)c5)cc4c3O)C2=O)c(OC)c1
InChIInChI=1S/C36H42ClFN2O5Si.C29H32ClF4NO5SSi/c1-20(2)46(21(3)4,22(5)6)45-35-32-28(19-40(36(32)42)18-25-10-11-26(43-7)16-31(25)44-8)34(41)27-14-24(17-39-33(27)35)13-23-9-12-30(38)29(37)15-23;1-15(2)42(16(3)4,17(5)6)40-28-25-20(8-10-24(25)36)27(39-41(37,38)29(32,33)34)21-12-19(14-35-26(21)28)11-18-7-9-23(31)22(30)13-18/h9-12,14-17,20-22,41H,13,18-19H2,1-8H3;7,9,12-17H,8,10-11H2,1-6H3
InChIKeyABAQHMADIZEKEK-UHFFFAOYSA-N
XLogP17.58
TPSA163.68 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001311.45
LogP ≤ 517.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate (CID 157058514) is 3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate is CC(C)[Si](Oc1c2c(c(OS(=O)(=O)C(F)(F)F)c3cc(Cc4ccc(F)c(Cl)c4)cnc13)CCC2=O)(C(C)C)C(C)C.COc1ccc(CN2Cc3c(c(O[Si](C(C)C)(C(C)C)C(C)C)c4ncc(Cc5ccc(F)c(Cl)c5)cc4c3O)C2=O)c(OC)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate?
The InChIKey is ABAQHMADIZEKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClFN2O5Si.C29H32ClF4NO5SSi/c1-20(2)46(21(3)4,22(5)6)45-35-32-28(19-40(36(32)42)18-25-10-11-26(43-7)16-31(25)44-8)34(41)27-14-24(17-39-33(27)35)13-23-9-12-30(38)29(37)15-23;1-15(2)42(16(3)4,17(5)6)40-28-25-20(8-10-24(25)36)27(39-41(37,38)29(32,33)34)21-12-19(14-35-26(21)28)11-18-7-9-23(31)22(30)13-18/h9-12,14-17,20-22,41H,13,18-19H2,1-8H3;7,9,12-17H,8,10-11H2,1-6H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate?
3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate has a molecular weight of 1311.45 g/mol, XLogP of 17.58, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methyl]-7-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(3-chloro-4-fluorophenyl)methyl]-8-oxo-9-tri(propan-2-yl)silyloxy-6,7-dihydrocyclopenta[g]quinolin-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 157058514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).