(8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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

C86H97B3BrF5IN17O12 — CID 158806886

About (8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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

(8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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 158806886) has the molecular formula C86H97B3BrF5IN17O12 and a molecular weight of 1895.06 g/mol. Its IUPAC name is (8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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: (8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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: 158806886
• Molecular Formula: C86H97B3BrF5IN17O12
• Molecular Weight: 1895.06 g/mol
• Exact Mass: 1893.59
• IUPAC Name: (8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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.C[C@H]1CCOc2cc(F)c(-c3cccnc3F)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.Fc1ncccc1I
• InChI: InChI=1S/C25H29BFN5O4.C24H20F2N6O2.C19H17BrFN5O2.C12H24B2O4.C5H3FIN.CH4/c1-15-9-10-34-20-12-18(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;1-14-7-9-34-20-11-18(25)16(15-4-3-8-27-22(15)26)10-17(20)24(33)30-21-6-2-5-19(29-21)23-31-28-13-32(23)12-14;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;6-5-4(7)2-1-3-8-5;/h6-8,11-12,14-15H,9-10,13H2,1-5H3,(H,29,30,33);2-6,8,10-11,13-14H,7,9,12H2,1H3,(H,29,30,33);2-4,7-8,10-11H,5-6,9H2,1H3,(H,23,24,27);1-8H3;1-3H;1H4/t15-;14-;11-;;;/m000.../s1
• InChIKey: IUEMTBPDKZFLJJ-ZAOBOLNXSA-N
• XLogP: 16.42
• TPSA: 326.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 3
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.06
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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 (8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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 158806886) is (8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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 (8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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 (8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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.C[C@H]1CCOc2cc(F)c(-c3cccnc3F)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.Fc1ncccc1I.

What is the InChIKey of (8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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 IUEMTBPDKZFLJJ-ZAOBOLNXSA-N. The full InChI is InChI=1S/C25H29BFN5O4.C24H20F2N6O2.C19H17BrFN5O2.C12H24B2O4.C5H3FIN.CH4/c1-15-9-10-34-20-12-18(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;1-14-7-9-34-20-11-18(25)16(15-4-3-8-27-22(15)26)10-17(20)24(33)30-21-6-2-5-19(29-21)23-31-28-13-32(23)12-14;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;6-5-4(7)2-1-3-8-5;/h6-8,11-12,14-15H,9-10,13H2,1-5H3,(H,29,30,33);2-6,8,10-11,13-14H,7,9,12H2,1H3,(H,29,30,33);2-4,7-8,10-11H,5-6,9H2,1H3,(H,23,24,27);1-8H3;1-3H;1H4/t15-;14-;11-;;;/m000.../s1.

What are the key properties of (8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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?

(8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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 1895.06 g/mol, XLogP of 16.42, 3 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-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;(8S)-14-fluoro-15-(2-fluoro-3-pyridinyl)-8-methyl-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;2-fluoro-3-iodopyridine;(8S)-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 158806886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).