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

C24H19ClFN5 — CID 156537728

About 8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156537728) has the molecular formula C24H19ClFN5 and a molecular weight of 431.90 g/mol. Its IUPAC name is 8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

• Compound Name: 8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• PubChem CID: 156537728
• Molecular Formula: C24H19ClFN5
• Molecular Weight: 431.90 g/mol
• Exact Mass: 431.13
• IUPAC Name: 8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
• SMILES: CC1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3cc(Cl)c(F)cc23)CC1
• InChI: InChI=1S/C24H19ClFN5/c1-24(9-10-24)8-7-15-4-2-6-20-16(15)5-3-11-30(20)22-17-12-19(26)18(25)13-21(17)31-14-27-29-23(31)28-22/h2,4,6,12-14H,3,5,9-11H2,1H3
• InChIKey: ZYCGHCKQJCUJKZ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 46.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.90
LogP ≤ 5	5.31
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 8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The IUPAC name of 8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 156537728) is 8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

What is the SMILES notation for 8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The canonical SMILES for 8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is CC1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3cc(Cl)c(F)cc23)CC1.

What is the InChIKey of 8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

The InChIKey is ZYCGHCKQJCUJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5/c1-24(9-10-24)8-7-15-4-2-6-20-16(15)5-3-11-30(20)22-17-12-19(26)18(25)13-21(17)31-14-27-29-23(31)28-22/h2,4,6,12-14H,3,5,9-11H2,1H3.

What are the key properties of 8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?

8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 431.90 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-fluoro-5-[5-[2-(1-methylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156537728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).