8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane

C43H46BBrF2N10O2 — CID 158118963

About 8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane

8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane (PubChem CID 158118963) has the molecular formula C43H46BBrF2N10O2 and a molecular weight of 863.62 g/mol. Its IUPAC name is 8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane.

Molecular Properties

• Compound Name: 8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane
• PubChem CID: 158118963
• Molecular Formula: C43H46BBrF2N10O2
• Molecular Weight: 863.62 g/mol
• Exact Mass: 862.30
• IUPAC Name: 8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane
• SMILES: C.Cc1c(-c2cccc3cc[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.Cc1c(Br)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.OB(O)c1cccc2cc[nH]c12
• InChI: InChI=1S/C21H20FN5.C13H14BrFN4.C8H8BNO2.CH4/c1-11-17(14-7-5-6-13-8-9-23-18(13)14)15(22)10-16-19(11)27-12(2)25-26-20(27)21(3,4)24-16;1-6-10(14)8(15)5-9-11(6)19-7(2)17-18-12(19)13(3,4)16-9;11-9(12)7-3-1-2-6-4-5-10-8(6)7;/h5-10,23-24H,1-4H3;5,16H,1-4H3;1-5,10-12H;1H4
• InChIKey: FRJGHVKYUGNEOK-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 157.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.62
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane?

The IUPAC name of 8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane (CID 158118963) is 8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane.

What is the SMILES notation for 8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane?

The canonical SMILES for 8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane is C.Cc1c(-c2cccc3cc[nH]c23)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.Cc1c(Br)c(F)cc2c1-n1c(C)nnc1C(C)(C)N2.OB(O)c1cccc2cc[nH]c12.

What is the InChIKey of 8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane?

The InChIKey is FRJGHVKYUGNEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5.C13H14BrFN4.C8H8BNO2.CH4/c1-11-17(14-7-5-6-13-8-9-23-18(13)14)15(22)10-16-19(11)27-12(2)25-26-20(27)21(3,4)24-16;1-6-10(14)8(15)5-9-11(6)19-7(2)17-18-12(19)13(3,4)16-9;11-9(12)7-3-1-2-6-4-5-10-8(6)7;/h5-10,23-24H,1-4H3;5,16H,1-4H3;1-5,10-12H;1H4.

What are the key properties of 8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane?

8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane has a molecular weight of 863.62 g/mol, XLogP of 8.76, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-7-fluoro-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(1H-indol-7-yl)-1,4,4,9-tetramethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;1H-indol-7-ylboronic acid;methane is sourced from PubChem (CID 158118963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).