1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane

C52H48ClF2N13O5 — CID 160780527

About 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane

1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane (PubChem CID 160780527) has the molecular formula C52H48ClF2N13O5 and a molecular weight of 1008.49 g/mol. Its IUPAC name is 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane.

Molecular Properties

• Compound Name: 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane
• PubChem CID: 160780527
• Molecular Formula: C52H48ClF2N13O5
• Molecular Weight: 1008.49 g/mol
• Exact Mass: 1007.36
• IUPAC Name: 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane
• SMILES: C.C.O=C1CCC(=O)N1C(O)C(Cl)Cc1ccc2ncccc2c1.OCCO.[C-]#[N+]c1ccc(-c2cnc(N)nn2)cc1F.[C-]#[N+]c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F
• InChI: InChI=1S/C22H13FN6.C16H15ClN2O3.C10H6FN5.C2H6O2.2CH4/c1-24-20-7-5-16(11-18(20)23)21-13-27-22-26-12-17(29(22)28-21)10-14-4-6-19-15(9-14)3-2-8-25-19;17-12(16(22)19-14(20)5-6-15(19)21)9-10-3-4-13-11(8-10)2-1-7-18-13;1-13-8-3-2-6(4-7(8)11)9-5-14-10(12)16-15-9;3-1-2-4;;/h2-9,11-13H,10H2;1-4,7-8,12,16,22H,5-6,9H2;2-5H,(H2,12,14,16);3-4H,1-2H2;2*1H4
• InChIKey: SANAEPJTNZLYAN-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 240.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.49
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane?

The IUPAC name of 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane (CID 160780527) is 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane.

What is the SMILES notation for 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane?

The canonical SMILES for 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane is C.C.O=C1CCC(=O)N1C(O)C(Cl)Cc1ccc2ncccc2c1.OCCO.[C-]#[N+]c1ccc(-c2cnc(N)nn2)cc1F.[C-]#[N+]c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F.

What is the InChIKey of 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane?

The InChIKey is SANAEPJTNZLYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN6.C16H15ClN2O3.C10H6FN5.C2H6O2.2CH4/c1-24-20-7-5-16(11-18(20)23)21-13-27-22-26-12-17(29(22)28-21)10-14-4-6-19-15(9-14)3-2-8-25-19;17-12(16(22)19-14(20)5-6-15(19)21)9-10-3-4-13-11(8-10)2-1-7-18-13;1-13-8-3-2-6(4-7(8)11)9-5-14-10(12)16-15-9;3-1-2-4;;/h2-9,11-13H,10H2;1-4,7-8,12,16,22H,5-6,9H2;2-5H,(H2,12,14,16);3-4H,1-2H2;2*1H4.

What are the key properties of 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane?

1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane has a molecular weight of 1008.49 g/mol, XLogP of 8.53, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-1-hydroxy-3-quinolin-6-ylpropyl)pyrrolidine-2,5-dione;ethane-1,2-diol;6-[[2-(3-fluoro-4-isocyanophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]quinoline;6-(3-fluoro-4-isocyanophenyl)-1,2,4-triazin-3-amine;methane is sourced from PubChem (CID 160780527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).