5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide

C70H61BrF6N16O — CID 167670709

About 5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide

5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide (PubChem CID 167670709) has the molecular formula C70H61BrF6N16O and a molecular weight of 1336.26 g/mol. Its IUPAC name is 5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide.

Molecular Properties

• Compound Name: 5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide
• PubChem CID: 167670709
• Molecular Formula: C70H61BrF6N16O
• Molecular Weight: 1336.26 g/mol
• Exact Mass: 1334.43
• IUPAC Name: 5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide
• SMILES: CC(=O)NC(C)(C)C#Cc1cc(F)cc2c1CCCN2c1nc2nnc(C)n2c2ccc(F)cc12.Cc1nnc2nc(N3CCCc4c(Br)cc(F)cc43)c3cc(F)ccc3n12.Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)C)cc(F)cc43)c3cc(F)ccc3n12
• InChI: InChI=1S/C26H24F2N6O.C25H23F2N5.C19H14BrF2N5/c1-15-31-32-25-29-24(21-13-18(27)7-8-22(21)34(15)25)33-11-5-6-20-17(12-19(28)14-23(20)33)9-10-26(3,4)30-16(2)35;1-15-29-30-24-28-23(20-13-17(26)7-8-21(20)32(15)24)31-11-5-6-19-16(9-10-25(2,3)4)12-18(27)14-22(19)31;1-10-24-25-19-23-18(14-7-11(21)4-5-16(14)27(10)19)26-6-2-3-13-15(20)8-12(22)9-17(13)26/h7-8,12-14H,5-6,11H2,1-4H3,(H,30,35);7-8,12-14H,5-6,11H2,1-4H3;4-5,7-9H,2-3,6H2,1H3
• InChIKey: UBJNCZNVFCLSFZ-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 168.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.26
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide?

The IUPAC name of 5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide (CID 167670709) is 5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide.

What is the SMILES notation for 5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide?

The canonical SMILES for 5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide is CC(=O)NC(C)(C)C#Cc1cc(F)cc2c1CCCN2c1nc2nnc(C)n2c2ccc(F)cc12.Cc1nnc2nc(N3CCCc4c(Br)cc(F)cc43)c3cc(F)ccc3n12.Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)C)cc(F)cc43)c3cc(F)ccc3n12.

What is the InChIKey of 5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide?

The InChIKey is UBJNCZNVFCLSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O.C25H23F2N5.C19H14BrF2N5/c1-15-31-32-25-29-24(21-13-18(27)7-8-22(21)34(15)25)33-11-5-6-20-17(12-19(28)14-23(20)33)9-10-26(3,4)30-16(2)35;1-15-29-30-24-28-23(20-13-17(26)7-8-21(20)32(15)24)31-11-5-6-19-16(9-10-25(2,3)4)12-18(27)14-22(19)31;1-10-24-25-19-23-18(14-7-11(21)4-5-16(14)27(10)19)26-6-2-3-13-15(20)8-12(22)9-17(13)26/h7-8,12-14H,5-6,11H2,1-4H3,(H,30,35);7-8,12-14H,5-6,11H2,1-4H3;4-5,7-9H,2-3,6H2,1H3.

What are the key properties of 5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide?

5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide has a molecular weight of 1336.26 g/mol, XLogP of 14.27, 4 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-bromo-7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;5-[5-(3,3-dimethylbut-1-ynyl)-7-fluoro-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;N-[4-[7-fluoro-1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]-2-methylbut-3-yn-2-yl]acetamide is sourced from PubChem (CID 167670709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).