7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride

C64H45BBrFN4O4 — CID 158950354

About 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride

7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride (PubChem CID 158950354) has the molecular formula C64H45BBrFN4O4 and a molecular weight of 1043.80 g/mol. Its IUPAC name is 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride.

Molecular Properties

• Compound Name: 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride
• PubChem CID: 158950354
• Molecular Formula: C64H45BBrFN4O4
• Molecular Weight: 1043.80 g/mol
• Exact Mass: 1042.27
• IUPAC Name: 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride
• SMILES: Brc1ccc2c(c1)oc1cccnc12.CC1(C)OB(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)OC1(C)C.F.c1cnc2c(c1)oc1cc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)ccc12
• InChI: InChI=1S/C29H16N2O.C24H22BNO2.C11H6BrNO.FH/c1-3-8-24-19(6-1)22-14-18(15-23-20-7-2-4-9-25(20)31(24)29(22)23)17-11-12-21-27(16-17)32-26-10-5-13-30-28(21)26;1-23(2)24(3,4)28-25(27-23)15-13-18-16-9-5-7-11-20(16)26-21-12-8-6-10-17(21)19(14-15)22(18)26;12-7-3-4-8-10(6-7)14-9-2-1-5-13-11(8)9;/h1-16H;5-14H,1-4H3;1-6H;1H
• InChIKey: JLIQAUOSNBQPIO-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 79.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.80
LogP ≤ 5	16.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride?

The IUPAC name of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride (CID 158950354) is 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride.

What is the SMILES notation for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride?

The canonical SMILES for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride is Brc1ccc2c(c1)oc1cccnc12.CC1(C)OB(c2cc3c4ccccc4n4c5ccccc5c(c2)c34)OC1(C)C.F.c1cnc2c(c1)oc1cc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)ccc12.

What is the InChIKey of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride?

The InChIKey is JLIQAUOSNBQPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N2O.C24H22BNO2.C11H6BrNO.FH/c1-3-8-24-19(6-1)22-14-18(15-23-20-7-2-4-9-25(20)31(24)29(22)23)17-11-12-21-27(16-17)32-26-10-5-13-30-28(21)26;1-23(2)24(3,4)28-25(27-23)15-13-18-16-9-5-7-11-20(16)26-21-12-8-6-10-17(21)19(14-15)22(18)26;12-7-3-4-8-10(6-7)14-9-2-1-5-13-11(8)9;/h1-16H;5-14H,1-4H3;1-6H;1H.

What are the key properties of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride?

7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride has a molecular weight of 1043.80 g/mol, XLogP of 16.83, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-[1]benzofuro[3,2-b]pyridine;7-bromo-[1]benzofuro[3,2-b]pyridine;10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene;hydrofluoride is sourced from PubChem (CID 158950354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).