(8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C83H91B3Br2F3N21O12 — CID 158676684

About (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158676684) has the molecular formula C83H91B3Br2F3N21O12 and a molecular weight of 1824.01 g/mol. Its IUPAC name is (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;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: (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158676684
• Molecular Formula: C83H91B3Br2F3N21O12
• Molecular Weight: 1824.01 g/mol
• Exact Mass: 1821.58
• IUPAC Name: (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCn2ncc(-c3cc4c(cc3F)OCC/C=C\Cn3cnnc3-c3cccc(n3)NC4=O)c2C1.CN1CCn2ncc(Br)c2C1.O=C1Nc2cccc(n2)-c2nncn2C/C=C\CCOc2cc(F)c(B(O)O)cc21.O=C1Nc2cccc(n2)-c2nncn2C/C=C\CCOc2cc(F)c(Br)cc21
• InChI: InChI=1S/C26H25FN8O2.C19H17BFN5O4.C19H15BrFN5O2.C12H24B2O4.C7H10BrN3/c1-33-9-10-35-22(15-33)19(14-29-35)17-12-18-23(13-20(17)27)37-11-4-2-3-8-34-16-28-32-25(34)21-6-5-7-24(30-21)31-26(18)36;21-14-10-16-12(9-13(14)20(28)29)19(27)24-17-6-4-5-15(23-17)18-25-22-11-26(18)7-2-1-3-8-30-16;20-13-9-12-16(10-14(13)21)28-8-3-1-2-7-26-11-22-25-18(26)15-5-4-6-17(23-15)24-19(12)27;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/h2-3,5-7,12-14,16H,4,8-11,15H2,1H3,(H,30,31,36);1-2,4-6,9-11,28-29H,3,7-8H2,(H,23,24,27);1-2,4-6,9-11H,3,7-8H2,(H,23,24,27);1-8H3;4H,2-3,5H2,1H3/b3-2-;2*2-1-
• InChIKey: IEPMHSZWXXCNCP-ACCYEXJRSA-N
• XLogP: 11.30
• TPSA: 365.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 3
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1824.01
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;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 (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158676684) is (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;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 (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;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 (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCn2ncc(-c3cc4c(cc3F)OCC/C=C\Cn3cnnc3-c3cccc(n3)NC4=O)c2C1.CN1CCn2ncc(Br)c2C1.O=C1Nc2cccc(n2)-c2nncn2C/C=C\CCOc2cc(F)c(B(O)O)cc21.O=C1Nc2cccc(n2)-c2nncn2C/C=C\CCOc2cc(F)c(Br)cc21.

What is the InChIKey of (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is IEPMHSZWXXCNCP-ACCYEXJRSA-N. The full InChI is InChI=1S/C26H25FN8O2.C19H17BFN5O4.C19H15BrFN5O2.C12H24B2O4.C7H10BrN3/c1-33-9-10-35-22(15-33)19(14-29-35)17-12-18-23(13-20(17)27)37-11-4-2-3-8-34-16-28-32-25(34)21-6-5-7-24(30-21)31-26(18)36;21-14-10-16-12(9-13(14)20(28)29)19(27)24-17-6-4-5-15(23-17)18-25-22-11-26(18)7-2-1-3-8-30-16;20-13-9-12-16(10-14(13)21)28-8-3-1-2-7-26-11-22-25-18(26)15-5-4-6-17(23-15)24-19(12)27;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/h2-3,5-7,12-14,16H,4,8-11,15H2,1H3,(H,30,31,36);1-2,4-6,9-11,28-29H,3,7-8H2,(H,23,24,27);1-2,4-6,9-11H,3,7-8H2,(H,23,24,27);1-8H3;4H,2-3,5H2,1H3/b3-2-;2*2-1-;;.

What are the key properties of (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

(8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;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 1824.01 g/mol, XLogP of 11.30, 3 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (8Z)-16-bromo-15-fluoro-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13,15,17,21,23-nonaen-19-one;3-bromo-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine;(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one;[(8Z)-15-fluoro-19-oxo-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-16-yl]boronic acid;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 158676684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).