6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one

C31H45BrF4N4O4Si2 — CID 174054390

About 6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one

6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one (PubChem CID 174054390) has the molecular formula C31H45BrF4N4O4Si2 and a molecular weight of 749.79 g/mol. Its IUPAC name is 6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
• PubChem CID: 174054390
• Molecular Formula: C31H45BrF4N4O4Si2
• Molecular Weight: 749.79 g/mol
• Exact Mass: 748.21
• IUPAC Name: 6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
• SMILES: CC(CC(Cn1ccc2cc(Br)c(F)cc2c1=O)O[Si](C)(C)C(C)(C)C)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F
• InChI: InChI=1S/C31H45BrF4N4O4Si2/c1-20(38-26-17-37-40(19-43-12-13-45(5,6)7)29(42)27(26)31(34,35)36)14-22(44-46(8,9)30(2,3)4)18-39-11-10-21-15-24(32)25(33)16-23(21)28(39)41/h10-11,15-17,20,22,38H,12-14,18-19H2,1-9H3
• InChIKey: IPTPZIIPBYCNJA-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.79
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?

The IUPAC name of 6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one (CID 174054390) is 6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one.

What is the SMILES notation for 6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?

The canonical SMILES for 6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one is CC(CC(Cn1ccc2cc(Br)c(F)cc2c1=O)O[Si](C)(C)C(C)(C)C)Nc1cnn(COCC[Si](C)(C)C)c(=O)c1C(F)(F)F.

What is the InChIKey of 6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?

The InChIKey is IPTPZIIPBYCNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45BrF4N4O4Si2/c1-20(38-26-17-37-40(19-43-12-13-45(5,6)7)29(42)27(26)31(34,35)36)14-22(44-46(8,9)30(2,3)4)18-39-11-10-21-15-24(32)25(33)16-23(21)28(39)41/h10-11,15-17,20,22,38H,12-14,18-19H2,1-9H3.

What are the key properties of 6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one?

6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one has a molecular weight of 749.79 g/mol, XLogP of 8.07, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[2-[tert-butyl(dimethyl)silyl]oxy-4-[[6-oxo-5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 174054390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).