6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C28H26FN7 — CID 166549149

About 6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 166549149) has the molecular formula C28H26FN7 and a molecular weight of 479.56 g/mol. Its IUPAC name is 6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

• Compound Name: 6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• PubChem CID: 166549149
• Molecular Formula: C28H26FN7
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.22
• IUPAC Name: 6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• SMILES: Cc1nccn1C(C)(C)C#Cc1cccc2c1CCCN2c1nc2nnc(C)n2c2cccc(F)c12
• InChI: InChI=1S/C28H26FN7/c1-18-30-15-17-35(18)28(3,4)14-13-20-8-5-11-23-21(20)9-7-16-34(23)26-25-22(29)10-6-12-24(25)36-19(2)32-33-27(36)31-26/h5-6,8,10-12,15,17H,7,9,16H2,1-4H3
• InChIKey: WXQWICIDFQEJTH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 64.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The IUPAC name of 6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 166549149) is 6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

What is the SMILES notation for 6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The canonical SMILES for 6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Cc1nccn1C(C)(C)C#Cc1cccc2c1CCCN2c1nc2nnc(C)n2c2cccc(F)c12.

What is the InChIKey of 6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The InChIKey is WXQWICIDFQEJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7/c1-18-30-15-17-35(18)28(3,4)14-13-20-8-5-11-23-21(20)9-7-16-34(23)26-25-22(29)10-6-12-24(25)36-19(2)32-33-27(36)31-26/h5-6,8,10-12,15,17H,7,9,16H2,1-4H3.

What are the key properties of 6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 479.56 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 166549149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).