[4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate

C28H20Cl2F4N7O4+ — CID 87461898

About [4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate

[4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87461898) has the molecular formula C28H20Cl2F4N7O4+ and a molecular weight of 665.41 g/mol. Its IUPAC name is [4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87461898
• Molecular Formula: C28H20Cl2F4N7O4+
• Molecular Weight: 665.41 g/mol
• Exact Mass: 664.09
• IUPAC Name: [4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CC[N+](OC(=O)C(F)(F)F)(c2cc3ccccc3cn2)CC1
• InChI: InChI=1S/C28H19Cl2F4N7O4/c29-22-23(30)40-24(36-22)20(37-38-27(40)44)12-15-5-6-19(31)18(11-15)25(42)39-7-9-41(10-8-39,45-26(43)28(32,33)34)21-13-16-3-1-2-4-17(16)14-35-21/h1-6,11,13-14H,7-10,12H2/p+1
• InChIKey: CKNFLKKLVPZATR-UHFFFAOYSA-O
• XLogP: 4.49
• TPSA: 122.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.41
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87461898) is [4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is O=C(c1cc(Cc2n[nH]c(=O)n3c(Cl)c(Cl)nc23)ccc1F)N1CC[N+](OC(=O)C(F)(F)F)(c2cc3ccccc3cn2)CC1.

What is the InChIKey of [4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is CKNFLKKLVPZATR-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H19Cl2F4N7O4/c29-22-23(30)40-24(36-22)20(37-38-27(40)44)12-15-5-6-19(31)18(11-15)25(42)39-7-9-41(10-8-39,45-26(43)28(32,33)34)21-13-16-3-1-2-4-17(16)14-35-21/h1-6,11,13-14H,7-10,12H2/p+1.

What are the key properties of [4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate?

[4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 665.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(2,3-dichloro-5-oxo-6H-imidazo[1,2-d][1,2,4]triazin-8-yl)methyl]-2-fluorobenzoyl]-1-isoquinolin-3-ylpiperazin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87461898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).