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

C46H38F3N5O9 — CID 4133632

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

13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 4133632) has the molecular formula C46H38F3N5O9 and a molecular weight of 861.83 g/mol. Its IUPAC name is 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3,6-diphenyl-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: 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 4133632
• Molecular Formula: C46H38F3N5O9
• Molecular Weight: 861.83 g/mol
• Exact Mass: 861.26
• IUPAC Name: 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3,6-diphenyl-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)C3CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C(c5cc(OC(F)(F)F)ccc5O)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C46H38F3N5O9/c1-51-35-24-38(62-3)37(61-2)23-33(35)50-32(42(51)58)17-18-52-43(59)53-19-16-28-34(54(53)44(52)60)22-31-41(57)29(25-10-6-4-7-11-25)21-39(56)45(31,26-12-8-5-9-13-26)40(28)30-20-27(14-15-36(30)55)63-46(47,48)49/h4-16,20-21,23-24,31,34,40,55H,17-19,22H2,1-3H3
• InChIKey: HMPJQGQACQHEDL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 165.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.83
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3,6-diphenyl-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 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 4133632) is 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3,6-diphenyl-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 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3,6-diphenyl-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 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3,6-diphenyl-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)C3CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C(c5cc(OC(F)(F)F)ccc5O)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is HMPJQGQACQHEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38F3N5O9/c1-51-35-24-38(62-3)37(61-2)23-33(35)50-32(42(51)58)17-18-52-43(59)53-19-16-28-34(54(53)44(52)60)22-31-41(57)29(25-10-6-4-7-11-25)21-39(56)45(31,26-12-8-5-9-13-26)40(28)30-20-27(14-15-36(30)55)63-46(47,48)49/h4-16,20-21,23-24,31,34,40,55H,17-19,22H2,1-3H3.

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

13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3,6-diphenyl-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 861.83 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3,6-diphenyl-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 4133632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).