5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline

C26H24FN5 — CID 156536677

About 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline

5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156536677) has the molecular formula C26H24FN5 and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

• Compound Name: 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
• PubChem CID: 156536677
• Molecular Formula: C26H24FN5
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.20
• IUPAC Name: 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
• SMILES: CCC1(C#Cc2cccc3c2CCCN3c2nc3nnc(C)n3c3ccc(F)cc23)CC1
• InChI: InChI=1S/C26H24FN5/c1-3-26(13-14-26)12-11-18-6-4-8-22-20(18)7-5-15-31(22)24-21-16-19(27)9-10-23(21)32-17(2)29-30-25(32)28-24/h4,6,8-10,16H,3,5,7,13-15H2,1-2H3
• InChIKey: BMZWNEMLJBHLQG-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	5.35
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 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?

The IUPAC name of 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (CID 156536677) is 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.

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

The canonical SMILES for 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is CCC1(C#Cc2cccc3c2CCCN3c2nc3nnc(C)n3c3ccc(F)cc23)CC1.

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

The InChIKey is BMZWNEMLJBHLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5/c1-3-26(13-14-26)12-11-18-6-4-8-22-20(18)7-5-15-31(22)24-21-16-19(27)9-10-23(21)32-17(2)29-30-25(32)28-24/h4,6,8-10,16H,3,5,7,13-15H2,1-2H3.

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

5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 425.51 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156536677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).