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

IUPAC4-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
SMILESCC(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
InChIInChI=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
InChIKeyNMYNFRXIANXLHS-UHFFFAOYSA-N
MW2650.91 g/mol
LogP33.46
Rot. Bonds12

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 Name4-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 CID159826915
Molecular FormulaC135H149B3Br3F5N16O18
Molecular Weight2650.91 g/mol
Exact Mass2646.90
IUPAC Name4-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
SMILESCC(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
InChIInChI=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
InChIKeyNMYNFRXIANXLHS-UHFFFAOYSA-N
XLogP33.46
TPSA392.85 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds12
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002650.91
LogP ≤ 533.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-(6-bromopyrazin-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-(5-bromo-3-pyridinyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(5-bromo-3-pyridinyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;3,5-dibromopyridine;(4-fluorophenyl)boronic acid;6-[5-(4-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 157392379
9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157549605
4-[2-(4-bromoimidazol-1-yl)ethyl]morpholine;tert-butyl N-[2-(3-fluorophenyl)-5-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-8-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 158084541
tert-butyl 3-bromo-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;tert-butyl 3-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;tert-butyl 2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;ethane;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbonitrile
CID 158903902
tert-butyl 3-bromo-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;tert-butyl 3-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;tert-butyl 2-(4-fluorophenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carbonitrile
CID 158916097
6-bromo-N-tert-butylimidazo[1,2-a]pyridin-3-amine;N-tert-butyl-6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-a]pyridin-3-amine;N-tert-butyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridin-3-amine;6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-a]pyridin-3-amine;methyl N-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-a]pyridin-3-yl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158939090
2-(4-Bromophenyl)imidazo[1,2-a]pyridine;deuterium monohydride;8-[3-(4-imidazo[1,2-a]pyridin-2-ylphenyl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;8-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 161307704
9-bromo-2-(4-cyclopropylimidazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-bromo-5-fluoropyrazine;2-(4-cyclopropylimidazol-1-yl)-9-(5-fluoropyrazin-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;2-(4-cyclopropylimidazol-1-yl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 162042896
1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-3H-imidazo[4,5-c][1,8]naphthyridin-2-one;tert-butyl 1-[(4-bromo-2,6-difluorophenyl)methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;tert-butyl 1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-7-methyl-2-oxoimidazo[4,5-c][1,8]naphthyridine-3-carboxylate;[3,5-difluoro-4-[(7-methyl-2-oxo-3H-imidazo[4,5-c][1,8]naphthyridin-1-yl)methyl]phenyl]boronic acid
CID 165059291

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).