2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine

C44H35ClF2N11+ — CID 156800715

About 2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine

2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine (PubChem CID 156800715) has the molecular formula C44H35ClF2N11+ and a molecular weight of 791.29 g/mol. Its IUPAC name is 2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine.

Molecular Properties

• Compound Name: 2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine
• PubChem CID: 156800715
• Molecular Formula: C44H35ClF2N11+
• Molecular Weight: 791.29 g/mol
• Exact Mass: 790.27
• IUPAC Name: 2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine
• SMILES: Nc1cc2c(cc1F)c(N1CCCc3c(C4CC4)cccc31)nc1nn(C3CC3C#Cc3cccc4c3CCCN4c3nc4nncn4c4cc(Cl)c(F)cc34)c[n+]12
• InChI: InChI=1S/C44H35ClF2N11/c45-32-20-39-30(18-33(32)46)41(50-43-52-49-22-56(39)43)54-15-3-7-28-24(5-1-9-36(28)54)13-14-26-17-38(26)58-23-57-40-21-35(48)34(47)19-31(40)42(51-44(57)53-58)55-16-4-8-29-27(25-11-12-25)6-2-10-37(29)55/h1-2,5-6,9-10,18-23,25-26,38H,3-4,7-8,11-12,15-17,48H2/q+1
• InChIKey: KTVYKFDQFJWGTG-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.29
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine?

The IUPAC name of 2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine (CID 156800715) is 2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine.

What is the SMILES notation for 2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine?

The canonical SMILES for 2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine is Nc1cc2c(cc1F)c(N1CCCc3c(C4CC4)cccc31)nc1nn(C3CC3C#Cc3cccc4c3CCCN4c3nc4nncn4c4cc(Cl)c(F)cc34)c[n+]12.

What is the InChIKey of 2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine?

The InChIKey is KTVYKFDQFJWGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35ClF2N11/c45-32-20-39-30(18-33(32)46)41(50-43-52-49-22-56(39)43)54-15-3-7-28-24(5-1-9-36(28)54)13-14-26-17-38(26)58-23-57-40-21-35(48)34(47)19-31(40)42(51-44(57)53-58)55-16-4-8-29-27(25-11-12-25)6-2-10-37(29)55/h1-2,5-6,9-10,18-23,25-26,38H,3-4,7-8,11-12,15-17,48H2/q+1.

What are the key properties of 2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine?

2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine has a molecular weight of 791.29 g/mol, XLogP of 7.93, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[1-(8-chloro-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-quinolin-5-yl]ethynyl]cyclopropyl]-5-(5-cyclopropyl-3,4-dihydro-2H-quinolin-1-yl)-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-10-ium-8-amine is sourced from PubChem (CID 156800715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).