(8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C90H111B3Br2F3N21O12 — CID 158799815

About (8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158799815) has the molecular formula C90H111B3Br2F3N21O12 and a molecular weight of 1928.25 g/mol. Its IUPAC name is (8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;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: (8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158799815
• Molecular Formula: C90H111B3Br2F3N21O12
• Molecular Weight: 1928.25 g/mol
• Exact Mass: 1925.73
• IUPAC Name: (8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCn2ncc(Br)c2C1.C[C@@H]1CCOc2cc(F)c(-c3cnn4c3CN(C)CC4)cc2C(=O)Nc2cccc(n2)-c2nncn2C1.C[C@@H]1CCOc2cc(F)c(B3OC(C)(C)C(C)(C)O3)cc2C(=O)Nc2cccc(n2)-c2nncn2C1.C[C@@H]1CCOc2cc(F)c(Br)cc2C(=O)Nc2cccc(n2)-c2nncn2C1
• InChI: InChI=1S/C26H27FN8O2.C25H29BFN5O4.C19H17BrFN5O2.C12H24B2O4.C7H10BrN3.CH4/c1-16-6-9-37-23-11-20(27)17(19-12-29-35-8-7-33(2)14-22(19)35)10-18(23)26(36)31-24-5-3-4-21(30-24)25-32-28-15-34(25)13-16;1-15-9-10-34-20-12-18(27)17(26-35-24(2,3)25(4,5)36-26)11-16(20)23(33)30-21-8-6-7-19(29-21)22-31-28-14-32(22)13-15;1-11-5-6-28-16-8-14(21)13(20)7-12(16)19(27)24-17-4-2-3-15(23-17)18-25-22-10-26(18)9-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10-2-3-11-7(5-10)6(8)4-9-11;/h3-5,10-12,15-16H,6-9,13-14H2,1-2H3,(H,30,31,36);6-8,11-12,14-15H,9-10,13H2,1-5H3,(H,29,30,33);2-4,7-8,10-11H,5-6,9H2,1H3,(H,23,24,27);1-8H3;4H,2-3,5H2,1H3;1H4/t16-;15-;11-;;;/m111.../s1
• InChIKey: ITILWORVGJSXGD-PZPUQDOXSA-N
• XLogP: 14.80
• TPSA: 343.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 3
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.25
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;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 (8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158799815) is (8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;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 (8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;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 (8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCn2ncc(Br)c2C1.C[C@@H]1CCOc2cc(F)c(-c3cnn4c3CN(C)CC4)cc2C(=O)Nc2cccc(n2)-c2nncn2C1.C[C@@H]1CCOc2cc(F)c(B3OC(C)(C)C(C)(C)O3)cc2C(=O)Nc2cccc(n2)-c2nncn2C1.C[C@@H]1CCOc2cc(F)c(Br)cc2C(=O)Nc2cccc(n2)-c2nncn2C1.

What is the InChIKey of (8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;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 ITILWORVGJSXGD-PZPUQDOXSA-N. The full InChI is InChI=1S/C26H27FN8O2.C25H29BFN5O4.C19H17BrFN5O2.C12H24B2O4.C7H10BrN3.CH4/c1-16-6-9-37-23-11-20(27)17(19-12-29-35-8-7-33(2)14-22(19)35)10-18(23)26(36)31-24-5-3-4-21(30-24)25-32-28-15-34(25)13-16;1-15-9-10-34-20-12-18(27)17(26-35-24(2,3)25(4,5)36-26)11-16(20)23(33)30-21-8-6-7-19(29-21)22-31-28-14-32(22)13-15;1-11-5-6-28-16-8-14(21)13(20)7-12(16)19(27)24-17-4-2-3-15(23-17)18-25-22-10-26(18)9-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10-2-3-11-7(5-10)6(8)4-9-11;/h3-5,10-12,15-16H,6-9,13-14H2,1-2H3,(H,30,31,36);6-8,11-12,14-15H,9-10,13H2,1-5H3,(H,29,30,33);2-4,7-8,10-11H,5-6,9H2,1H3,(H,23,24,27);1-8H3;4H,2-3,5H2,1H3;1H4/t16-;15-;11-;;;/m111.../s1.

What are the key properties of (8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

(8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;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 1928.25 g/mol, XLogP of 14.80, 3 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-15-bromo-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8R)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;(8R)-14-fluoro-8-methyl-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;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 158799815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).