4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C45H40F3N7O9 — CID 4218007

About 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4218007) has the molecular formula C45H40F3N7O9 and a molecular weight of 879.85 g/mol. Its IUPAC name is 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 4218007
• Molecular Formula: C45H40F3N7O9
• Molecular Weight: 879.85 g/mol
• Exact Mass: 879.28
• IUPAC Name: 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)N(Nc6ccc(C)cc6)C(=O)C5(c5ccccc5)C(c5cc(OC(F)(F)F)ccc5O)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C45H40F3N7O9/c1-24-10-12-26(13-11-24)50-54-39(57)30-21-33-28(38(44(30,41(54)59)25-8-6-5-7-9-25)29-20-27(14-15-35(29)56)64-45(46,47)48)16-19-53-42(60)52(43(61)55(33)53)18-17-31-40(58)51(2)34-23-37(63-4)36(62-3)22-32(34)49-31/h5-16,20,22-23,30,33,38,50,56H,17-19,21H2,1-4H3
• InChIKey: VKBRRHFQKBNDHD-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 181.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.85
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4218007) is 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)N(Nc6ccc(C)cc6)C(=O)C5(c5ccccc5)C(c5cc(OC(F)(F)F)ccc5O)C3=CC4)c(=O)n(C)c2cc1OC.

What is the InChIKey of 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is VKBRRHFQKBNDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40F3N7O9/c1-24-10-12-26(13-11-24)50-54-39(57)30-21-33-28(38(44(30,41(54)59)25-8-6-5-7-9-25)29-20-27(14-15-35(29)56)64-45(46,47)48)16-19-53-42(60)52(43(61)55(33)53)18-17-31-40(58)51(2)34-23-37(63-4)36(62-3)22-32(34)49-31/h5-16,20,22-23,30,33,38,50,56H,17-19,21H2,1-4H3.

What are the key properties of 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 879.85 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 4218007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).