4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C₁₃₅H₁₄₉B₃Br₃F₅N₁₆O₁₈ — CID 159826915

About 4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159826915) has the molecular formula C₁₃₅H₁₄₉B₃Br₃F₅N₁₆O₁₈ and a molecular weight of 2650.91 g/mol. Its IUPAC name is 4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159826915
• Molecular Formula: C₁₃₅H₁₄₉B₃Br₃F₅N₁₆O₁₈
• Molecular Weight: 2650.91 g/mol
• Exact Mass: 2646.90
• IUPAC Name: 4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)c2ccc(-c3cccc(F)c3)cc12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)c2ccc(-c3cccc(F)c3)cc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1cnc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3cc(-c4cccc(F)c4)ccc23)c1.Cn1cnc(-c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)c1.Cn1cnc(Br)c1.Nc1ncc(Br)c2ccc(-c3cccc(F)c3)cc12
• InChI: InChI=1S/C31H38BFN2O6.C29H31FN4O4.C25H26BrFN2O4.C19H15FN4.C15H10BrFN2.C12H24B2O4.C4H5BrN2/c1-28(2,3)38-26(36)35(27(37)39-29(4,5)6)25-23-17-20(19-12-11-13-21(33)16-19)14-15-22(23)24(18-34-25)32-40-30(7,8)31(9,10)41-32;1-28(2,3)37-26(35)34(27(36)38-29(4,5)6)25-22-14-19(18-9-8-10-20(30)13-18)11-12-21(22)23(15-31-25)24-16-33(7)17-32-24;1-24(2,3)32-22(30)29(23(31)33-25(4,5)6)21-19-13-16(15-8-7-9-17(27)12-15)10-11-18(19)20(26)14-28-21;1-24-10-18(23-11-24)17-9-22-19(21)16-8-13(5-6-15(16)17)12-3-2-4-14(20)7-12;16-14-8-19-15(18)13-7-10(4-5-12(13)14)9-2-1-3-11(17)6-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7-2-4(5)6-3-7/h11-18H,1-10H3;8-17H,1-7H3;7-14H,1-6H3;2-11H,1H3,(H2,21,22);1-8H,(H2,18,19);1-8H3;2-3H,1H3
• InChIKey: NMYNFRXIANXLHS-UHFFFAOYSA-N
• XLogP: 33.46
• TPSA: 392.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 31
• Rotatable Bonds: 12
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2650.91
LogP ≤ 5	33.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159826915) is 4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)c2ccc(-c3cccc(F)c3)cc12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)c2ccc(-c3cccc(F)c3)cc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1cnc(-c2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3cc(-c4cccc(F)c4)ccc23)c1.Cn1cnc(-c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)c1.Cn1cnc(Br)c1.Nc1ncc(Br)c2ccc(-c3cccc(F)c3)cc12.

What is the InChIKey of 4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is NMYNFRXIANXLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BFN2O6.C29H31FN4O4.C25H26BrFN2O4.C19H15FN4.C15H10BrFN2.C12H24B2O4.C4H5BrN2/c1-28(2,3)38-26(36)35(27(37)39-29(4,5)6)25-23-17-20(19-12-11-13-21(33)16-19)14-15-22(23)24(18-34-25)32-40-30(7,8)31(9,10)41-32;1-28(2,3)37-26(35)34(27(36)38-29(4,5)6)25-22-14-19(18-9-8-10-20(30)13-18)11-12-21(22)23(15-31-25)24-16-33(7)17-32-24;1-24(2,3)32-22(30)29(23(31)33-25(4,5)6)21-19-13-16(15-8-7-9-17(27)12-15)10-11-18(19)20(26)14-28-21;1-24-10-18(23-11-24)17-9-22-19(21)16-8-13(5-6-15(16)17)12-3-2-4-14(20)7-12;16-14-8-19-15(18)13-7-10(4-5-12(13)14)9-2-1-3-11(17)6-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7-2-4(5)6-3-7/h11-18H,1-10H3;8-17H,1-7H3;7-14H,1-6H3;2-11H,1H3,(H2,21,22);1-8H,(H2,18,19);1-8H3;2-3H,1H3.

What are the key properties of 4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2650.91 g/mol, XLogP of 33.46, 12 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-7-(3-fluorophenyl)isoquinolin-1-amine;4-bromo-1-methylimidazole;tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[7-(3-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;7-(3-fluorophenyl)-4-(1-methylimidazol-4-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159826915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159826915 — identifiers, structure, computed properties (public domain)

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