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

C39H35Cl2FN6O8 — CID 4169295

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

11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethylphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4169295) has the molecular formula C39H35Cl2FN6O8 and a molecular weight of 805.65 g/mol. Its IUPAC name is 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethylphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethylphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 4169295
• Molecular Formula: C39H35Cl2FN6O8
• Molecular Weight: 805.65 g/mol
• Exact Mass: 804.19
• IUPAC Name: 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethylphenyl)-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)C3CC5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)C5(Cl)C(c5cc(C)c(O)c(C)c5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C39H35Cl2FN6O8/c1-19-14-21(15-20(2)32(19)49)31-24-10-13-46-36(53)45(12-11-25-33(50)44(3)27-17-30(56-5)29(55-4)16-26(27)43-25)37(54)48(46)28(24)18-38(40)34(51)47(35(52)39(31,38)41)23-8-6-22(42)7-9-23/h6-10,14-17,28,31,49H,11-13,18H2,1-5H3
• InChIKey: ZJIQZHSCODTLKD-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 159.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.65
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethylphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4169295) is 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethylphenyl)-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 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethylphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethylphenyl)-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)C3CC5(Cl)C(=O)N(c6ccc(F)cc6)C(=O)C5(Cl)C(c5cc(C)c(O)c(C)c5)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is ZJIQZHSCODTLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35Cl2FN6O8/c1-19-14-21(15-20(2)32(19)49)31-24-10-13-46-36(53)45(12-11-25-33(50)44(3)27-17-30(56-5)29(55-4)16-26(27)43-25)37(54)48(46)28(24)18-38(40)34(51)47(35(52)39(31,38)41)23-8-6-22(42)7-9-23/h6-10,14-17,28,31,49H,11-13,18H2,1-5H3.

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

11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethylphenyl)-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 805.65 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethylphenyl)-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 4169295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).