3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol

C65H87Cl3F2N4O9Si2 — CID 161237011

About 3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol

3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol (PubChem CID 161237011) has the molecular formula C65H87Cl3F2N4O9Si2 and a molecular weight of 1268.96 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol
• PubChem CID: 161237011
• Molecular Formula: C65H87Cl3F2N4O9Si2
• Molecular Weight: 1268.96 g/mol
• Exact Mass: 1266.50
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol
• SMILES: C.CC(C)(O)C(Cl)(Cl)Cl.CC(C)[Si](Oc1c2c(c(O)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C.CC(C)[Si](Oc1c2c(c(OC(C)(C)C(=O)O)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C
• InChI: InChI=1S/C32H41FN2O5Si.C28H35FN2O3Si.C4H7Cl3O.CH4/c1-18(2)41(19(3)4,20(5)6)40-29-26-25(17-35(9)30(26)36)28(39-32(7,8)31(37)38)24-15-22(16-34-27(24)29)14-21-10-12-23(33)13-11-21;1-16(2)35(17(3)4,18(5)6)34-27-24-23(15-31(7)28(24)33)26(32)22-13-20(14-30-25(22)27)12-19-8-10-21(29)11-9-19;1-3(2,8)4(5,6)7;/h10-13,15-16,18-20H,14,17H2,1-9H3,(H,37,38);8-11,13-14,16-18,32H,12,15H2,1-7H3;8H,1-2H3;1H4
• InChIKey: UZMVZZNJIKZUFH-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 171.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1268.96
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol?

The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol (CID 161237011) is 3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol.

What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol?

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol is C.CC(C)(O)C(Cl)(Cl)Cl.CC(C)[Si](Oc1c2c(c(O)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C.CC(C)[Si](Oc1c2c(c(OC(C)(C)C(=O)O)c3cc(Cc4ccc(F)cc4)cnc13)CN(C)C2=O)(C(C)C)C(C)C.

What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol?

The InChIKey is UZMVZZNJIKZUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN2O5Si.C28H35FN2O3Si.C4H7Cl3O.CH4/c1-18(2)41(19(3)4,20(5)6)40-29-26-25(17-35(9)30(26)36)28(39-32(7,8)31(37)38)24-15-22(16-34-27(24)29)14-21-10-12-23(33)13-11-21;1-16(2)35(17(3)4,18(5)6)34-27-24-23(15-31(7)28(24)33)26(32)22-13-20(14-30-25(22)27)12-19-8-10-21(29)11-9-19;1-3(2,8)4(5,6)7;/h10-13,15-16,18-20H,14,17H2,1-9H3,(H,37,38);8-11,13-14,16-18,32H,12,15H2,1-7H3;8H,1-2H3;1H4.

What are the key properties of 3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol?

3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol has a molecular weight of 1268.96 g/mol, XLogP of 16.92, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one;2-[[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]oxy]-2-methylpropanoic acid;methane;1,1,1-trichloro-2-methylpropan-2-ol is sourced from PubChem (CID 161237011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).