5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol

C99H90F4N20O — CID 167684961

About 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol

5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol (PubChem CID 167684961) has the molecular formula C99H90F4N20O and a molecular weight of 1651.94 g/mol. Its IUPAC name is 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol.

Molecular Properties

• Compound Name: 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol
• PubChem CID: 167684961
• Molecular Formula: C99H90F4N20O
• Molecular Weight: 1651.94 g/mol
• Exact Mass: 1650.75
• IUPAC Name: 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol
• SMILES: Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)C)cccc43)c3c(F)cccc3n12.Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)O)cccc43)c3c(F)cccc3n12.Cc1nnc2nc(N3CCCc4c(C#CC5(C)CC5)cccc43)c3c(F)cccc3n12.Cc1nnc2nc(N3CCCc4c(C#CC5(C)CC5)cccc43)c3cc(F)ccc3n12
• InChI: InChI=1S/2C25H22FN5.C25H24FN5.C24H22FN5O/c1-16-28-29-24-27-23(22-19(26)8-4-10-21(22)31(16)24)30-15-5-7-18-17(6-3-9-20(18)30)11-12-25(2)13-14-25;1-16-28-29-24-27-23(20-15-18(26)8-9-22(20)31(16)24)30-14-4-6-19-17(5-3-7-21(19)30)10-11-25(2)12-13-25;1-16-28-29-24-27-23(22-19(26)10-6-12-21(22)31(16)24)30-15-7-9-18-17(8-5-11-20(18)30)13-14-25(2,3)4;1-15-27-28-23-26-22(21-18(25)9-5-11-20(21)30(15)23)29-14-6-8-17-16(7-4-10-19(17)29)12-13-24(2,3)31/h3-4,6,8-10H,5,7,13-15H2,1-2H3;3,5,7-9,15H,4,6,12-14H2,1-2H3;5-6,8,10-12H,7,9,15H2,1-4H3;4-5,7,9-11,31H,6,8,14H2,1-3H3
• InChIKey: WBVNASDKYMCCSO-UHFFFAOYSA-N
• XLogP: 19.06
• TPSA: 205.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 4
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1651.94
LogP ≤ 5	19.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol?

The IUPAC name of 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol (CID 167684961) is 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol.

What is the SMILES notation for 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol?

The canonical SMILES for 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol is Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)C)cccc43)c3c(F)cccc3n12.Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)O)cccc43)c3c(F)cccc3n12.Cc1nnc2nc(N3CCCc4c(C#CC5(C)CC5)cccc43)c3c(F)cccc3n12.Cc1nnc2nc(N3CCCc4c(C#CC5(C)CC5)cccc43)c3cc(F)ccc3n12.

What is the InChIKey of 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol?

The InChIKey is WBVNASDKYMCCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H22FN5.C25H24FN5.C24H22FN5O/c1-16-28-29-24-27-23(22-19(26)8-4-10-21(22)31(16)24)30-15-5-7-18-17(6-3-9-20(18)30)11-12-25(2)13-14-25;1-16-28-29-24-27-23(20-15-18(26)8-9-22(20)31(16)24)30-14-4-6-19-17(5-3-7-21(19)30)10-11-25(2)12-13-25;1-16-28-29-24-27-23(22-19(26)10-6-12-21(22)31(16)24)30-15-7-9-18-17(8-5-11-20(18)30)13-14-25(2,3)4;1-15-27-28-23-26-22(21-18(25)9-5-11-20(21)30(15)23)29-14-6-8-17-16(7-4-10-19(17)29)12-13-24(2,3)31/h3-4,6,8-10H,5,7,13-15H2,1-2H3;3,5,7-9,15H,4,6,12-14H2,1-2H3;5-6,8,10-12H,7,9,15H2,1-4H3;4-5,7,9-11,31H,6,8,14H2,1-3H3.

What are the key properties of 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol?

5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol has a molecular weight of 1651.94 g/mol, XLogP of 19.06, 4 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline;6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;7-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline;4-[1-(6-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-ol is sourced from PubChem (CID 167684961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).