8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne

C100H101BBrF8IN20O6 — CID 159400819

About 8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne

8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne (PubChem CID 159400819) has the molecular formula C100H101BBrF8IN20O6 and a molecular weight of 2048.65 g/mol. Its IUPAC name is 8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne.

Molecular Properties

• Compound Name: 8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne
• PubChem CID: 159400819
• Molecular Formula: C100H101BBrF8IN20O6
• Molecular Weight: 2048.65 g/mol
• Exact Mass: 2046.64
• IUPAC Name: 8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne
• SMILES: C#CC.CC#Cc1c[nH]c2c(-c3c(F)cc4c(c3C)-n3c(COC)nnc3C(C)(C)N4)cc(F)cc12.CC1(C)OB(c2cc(F)cc3cc[nH]c23)OC1(C)C.COCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c(I)c[nH]c34)c1C)NC2(C)C.COCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4cc[nH]c34)c1C)NC2(C)C.COCc1nnc2n1-c1c(cc(F)c(Br)c1C)NC2(C)C
• InChI: InChI=1S/C25H23F2N5O.C22H20F2IN5O.C22H21F2N5O.C14H17BFNO2.C14H16BrFN4O.C3H4/c1-6-7-14-11-28-22-16(14)8-15(26)9-17(22)21-13(2)23-19(10-18(21)27)29-25(3,4)24-31-30-20(12-33-5)32(23)24;1-10-18(13-6-11(23)5-12-15(25)8-26-19(12)13)14(24)7-16-20(10)30-17(9-31-4)28-29-21(30)22(2,3)27-16;1-11-18(14-8-13(23)7-12-5-6-25-19(12)14)15(24)9-16-20(11)29-17(10-30-4)27-28-21(29)22(2,3)26-16;1-13(2)14(3,4)19-15(18-13)11-8-10(16)7-9-5-6-17-12(9)11;1-7-11(15)8(16)5-9-12(7)20-10(6-21-4)18-19-13(20)14(2,3)17-9;1-3-2/h8-11,28-29H,12H2,1-5H3;5-8,26-27H,9H2,1-4H3;5-9,25-26H,10H2,1-4H3;5-8,17H,1-4H3;5,17H,6H2,1-4H3;1H,2H3
• InChIKey: LNHWBDZAUDRVRN-UHFFFAOYSA-N
• XLogP: 21.93
• TPSA: 289.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2048.65
LogP ≤ 5	21.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

The IUPAC name of 8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne (CID 159400819) is 8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne.

What is the SMILES notation for 8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

The canonical SMILES for 8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne is C#CC.CC#Cc1c[nH]c2c(-c3c(F)cc4c(c3C)-n3c(COC)nnc3C(C)(C)N4)cc(F)cc12.CC1(C)OB(c2cc(F)cc3cc[nH]c23)OC1(C)C.COCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c(I)c[nH]c34)c1C)NC2(C)C.COCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4cc[nH]c34)c1C)NC2(C)C.COCc1nnc2n1-c1c(cc(F)c(Br)c1C)NC2(C)C.

What is the InChIKey of 8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

The InChIKey is LNHWBDZAUDRVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O.C22H20F2IN5O.C22H21F2N5O.C14H17BFNO2.C14H16BrFN4O.C3H4/c1-6-7-14-11-28-22-16(14)8-15(26)9-17(22)21-13(2)23-19(10-18(21)27)29-25(3,4)24-31-30-20(12-33-5)32(23)24;1-10-18(13-6-11(23)5-12-15(25)8-26-19(12)13)14(24)7-16-20(10)30-17(9-31-4)28-29-21(30)22(2,3)27-16;1-11-18(14-8-13(23)7-12-5-6-25-19(12)14)15(24)9-16-20(11)29-17(10-30-4)27-28-21(29)22(2,3)26-16;1-13(2)14(3,4)19-15(18-13)11-8-10(16)7-9-5-6-17-12(9)11;1-7-11(15)8(16)5-9-12(7)20-10(6-21-4)18-19-13(20)14(2,3)17-9;1-3-2/h8-11,28-29H,12H2,1-5H3;5-8,26-27H,9H2,1-4H3;5-9,25-26H,10H2,1-4H3;5-8,17H,1-4H3;5,17H,6H2,1-4H3;1H,2H3.

What are the key properties of 8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne?

8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne has a molecular weight of 2048.65 g/mol, XLogP of 21.93, 12 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-7-fluoro-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-iodo-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;7-fluoro-8-(5-fluoro-3-prop-1-ynyl-1H-indol-7-yl)-1-(methoxymethyl)-4,4,9-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxaline;5-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;prop-1-yne is sourced from PubChem (CID 159400819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).