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

C44H39ClFN7O9 — CID 4688479

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

11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxy-2-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4688479) has the molecular formula C44H39ClFN7O9 and a molecular weight of 864.29 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxy-2-methoxyphenyl)-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-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxy-2-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 4688479
• Molecular Formula: C44H39ClFN7O9
• Molecular Weight: 864.29 g/mol
• Exact Mass: 863.25
• IUPAC Name: 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxy-2-methoxyphenyl)-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(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C(c5ccc(O)cc5OC)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C44H39ClFN7O9/c1-49-34-22-37(62-4)36(61-3)21-32(34)47-31(40(49)56)16-17-50-42(58)51-18-15-28-33(53(51)43(50)59)20-30-39(55)52(48-26-11-9-25(46)10-12-26)41(57)44(30,23-5-7-24(45)8-6-23)38(28)29-14-13-27(54)19-35(29)60-2/h5-15,19,21-22,30,33,38,48,54H,16-18,20H2,1-4H3
• InChIKey: FOAVNYDIUKKXIT-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 181.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.29
LogP ≤ 5	4.44
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 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxy-2-methoxyphenyl)-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-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxy-2-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4688479) is 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxy-2-methoxyphenyl)-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-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxy-2-methoxyphenyl)-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-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxy-2-methoxyphenyl)-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(F)cc6)C(=O)C5(c5ccc(Cl)cc5)C(c5ccc(O)cc5OC)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is FOAVNYDIUKKXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39ClFN7O9/c1-49-34-22-37(62-4)36(61-3)21-32(34)47-31(40(49)56)16-17-50-42(58)51-18-15-28-33(53(51)43(50)59)20-30-39(55)52(48-26-11-9-25(46)10-12-26)41(57)44(30,23-5-7-24(45)8-6-23)38(28)29-14-13-27(54)19-35(29)60-2/h5-15,19,21-22,30,33,38,48,54H,16-18,20H2,1-4H3.

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

11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxy-2-methoxyphenyl)-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 864.29 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-10-(4-hydroxy-2-methoxyphenyl)-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 4688479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).