9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C25H21F4N5 — CID 165380443

About 9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 165380443) has the molecular formula C25H21F4N5 and a molecular weight of 467.47 g/mol. Its IUPAC name is 9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

• Compound Name: 9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• PubChem CID: 165380443
• Molecular Formula: C25H21F4N5
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.17
• IUPAC Name: 9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• SMILES: Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cccc43)c3cccc(F)c3n12
• InChI: InChI=1S/C25H21F4N5/c1-15-31-32-23-30-22(18-8-5-10-19(26)21(18)34(15)23)33-14-6-9-17-16(7-4-11-20(17)33)12-13-24(2,3)25(27,28)29/h4-5,7-8,10-11H,6,9,14H2,1-3H3
• InChIKey: XCBNXDBWNLIUKA-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The IUPAC name of 9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 165380443) is 9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

What is the SMILES notation for 9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The canonical SMILES for 9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cccc43)c3cccc(F)c3n12.

What is the InChIKey of 9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The InChIKey is XCBNXDBWNLIUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5/c1-15-31-32-23-30-22(18-8-5-10-19(26)21(18)34(15)23)33-14-6-9-17-16(7-4-11-20(17)33)12-13-24(2,3)25(27,28)29/h4-5,7-8,10-11H,6,9,14H2,1-3H3.

What are the key properties of 9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 467.47 g/mol, XLogP of 5.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 165380443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).