3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C34H26Cl4F3N5O9 — CID 3250385

About 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 3250385) has the molecular formula C34H26Cl4F3N5O9 and a molecular weight of 847.41 g/mol. Its IUPAC name is 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 3250385
• Molecular Formula: C34H26Cl4F3N5O9
• Molecular Weight: 847.41 g/mol
• Exact Mass: 845.04
• IUPAC Name: 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5(Cl)C(=O)C(Cl)=C(Cl)C(=O)C5(Cl)C(c5cc(OC(F)(F)F)ccc5O)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C34H26Cl4F3N5O9/c1-43-19-12-23(54-3)22(53-2)11-18(19)42-17(29(43)50)7-8-44-30(51)45-9-6-15-20(46(45)31(44)52)13-32(37)27(48)25(35)26(36)28(49)33(32,38)24(15)16-10-14(4-5-21(16)47)55-34(39,40)41/h4-6,10-12,20,24,47H,7-9,13H2,1-3H3
• InChIKey: VQBSHVUHXOKVKY-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 165.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.41
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 3250385) is 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5(Cl)C(=O)C(Cl)=C(Cl)C(=O)C5(Cl)C(c5cc(OC(F)(F)F)ccc5O)C3=CC4)c(=O)n(C)c2cc1OC.

What is the InChIKey of 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is VQBSHVUHXOKVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26Cl4F3N5O9/c1-43-19-12-23(54-3)22(53-2)11-18(19)42-17(29(43)50)7-8-44-30(51)45-9-6-15-20(46(45)31(44)52)13-32(37)27(48)25(35)26(36)28(49)33(32,38)24(15)16-10-14(4-5-21(16)47)55-34(39,40)41/h4-6,10-12,20,24,47H,7-9,13H2,1-3H3.

What are the key properties of 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 847.41 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 3250385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).