tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C74H100B2BrClN16O12 — CID 159250927

About tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159250927) has the molecular formula C74H100B2BrClN16O12 and a molecular weight of 1542.69 g/mol. Its IUPAC name is tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-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: tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159250927
• Molecular Formula: C74H100B2BrClN16O12
• Molecular Weight: 1542.69 g/mol
• Exact Mass: 1540.68
• IUPAC Name: tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-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)N1CCC(CC(=O)c2noc(C(C)(C)C)n2)c2ccc(Br)cc2C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CCC4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1
• InChI: InChI=1S/C31H38N8O4.C23H30BrN3O4.C12H24B2O4.C8H8ClN5/c1-30(2,3)27-36-26(37-43-27)25(40)15-19-11-13-39(29(41)42-31(4,5)6)17-21-14-20(8-9-23(19)21)24-10-12-32-28(35-24)34-22-16-33-38(7)18-22;1-22(2,3)20-25-19(26-31-20)18(28)12-14-9-10-27(21(29)30-23(4,5)6)13-15-11-16(24)7-8-17(14)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h8-10,12,14,16,18-19H,11,13,15,17H2,1-7H3,(H,32,34,35);7-8,11,14H,9-10,12-13H2,1-6H3;1-8H3;2-5H,1H3,(H,10,12,13)
• InChIKey: KVHBRUZJJRMLNL-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 319.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1542.69
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-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 tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159250927) is tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-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 tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-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 tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-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)N1CCC(CC(=O)c2noc(C(C)(C)C)n2)c2ccc(Br)cc2C1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1cc(Nc2nccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CCC4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1.

What is the InChIKey of tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-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 KVHBRUZJJRMLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4.C23H30BrN3O4.C12H24B2O4.C8H8ClN5/c1-30(2,3)27-36-26(37-43-27)25(40)15-19-11-13-39(29(41)42-31(4,5)6)17-21-14-20(8-9-23(19)21)24-10-12-32-28(35-24)34-22-16-33-38(7)18-22;1-22(2,3)20-25-19(26-31-20)18(28)12-14-9-10-27(21(29)30-23(4,5)6)13-15-11-16(24)7-8-17(14)15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h8-10,12,14,16,18-19H,11,13,15,17H2,1-7H3,(H,32,34,35);7-8,11,14H,9-10,12-13H2,1-6H3;1-8H3;2-5H,1H3,(H,10,12,13).

What are the key properties of tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-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 1542.69 g/mol, XLogP of 15.28, 12 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-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 159250927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).