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

C66H90B2BrClN14O10 — CID 163628322

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

2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 163628322) has the molecular formula C66H90B2BrClN14O10 and a molecular weight of 1376.51 g/mol. Its IUPAC name is 2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;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: 2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 163628322
• Molecular Formula: C66H90B2BrClN14O10
• Molecular Weight: 1376.51 g/mol
• Exact Mass: 1374.60
• IUPAC Name: 2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.C.CC(C)(C)c1nc(C(=O)CC2CCCOc3cc(Br)ccc32)no1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1cc(Nc2nccc(-c3ccc4c(c3)OCCCC4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1
• InChI: InChI=1S/C26H29N7O3.C18H21BrN2O3.C12H24B2O4.C8H8ClN5.2CH4/c1-26(2,3)24-31-23(32-36-24)21(34)12-16-6-5-11-35-22-13-17(7-8-19(16)22)20-9-10-27-25(30-20)29-18-14-28-33(4)15-18;1-18(2,3)17-20-16(21-24-17)14(22)9-11-5-4-8-23-15-10-12(19)6-7-13(11)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;;/h7-10,13-16H,5-6,11-12H2,1-4H3,(H,27,29,30);6-7,10-11H,4-5,8-9H2,1-3H3;1-8H3;2-5H,1H3,(H,10,12,13);2*1H4
• InChIKey: HTWUAUKLWRATIB-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 278.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.51
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;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 2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 163628322) is 2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;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 2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;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 2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.C.CC(C)(C)c1nc(C(=O)CC2CCCOc3cc(Br)ccc32)no1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1cc(Nc2nccc(-c3ccc4c(c3)OCCCC4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1.

What is the InChIKey of 2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HTWUAUKLWRATIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3.C18H21BrN2O3.C12H24B2O4.C8H8ClN5.2CH4/c1-26(2,3)24-31-23(32-36-24)21(34)12-16-6-5-11-35-22-13-17(7-8-19(16)22)20-9-10-27-25(30-20)29-18-14-28-33(4)15-18;1-18(2,3)17-20-16(21-24-17)14(22)9-11-5-4-8-23-15-10-12(19)6-7-13(11)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;;/h7-10,13-16H,5-6,11-12H2,1-4H3,(H,27,29,30);6-7,10-11H,4-5,8-9H2,1-3H3;1-8H3;2-5H,1H3,(H,10,12,13);2*1H4.

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

2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;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 1376.51 g/mol, XLogP of 14.62, 12 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethanone;1-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-[8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;methane;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 163628322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).