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

C43H36BrClN6O8 — CID 5046882

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

10-(5-bromo-2-hydroxyphenyl)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 5046882) has the molecular formula C43H36BrClN6O8 and a molecular weight of 880.15 g/mol. Its IUPAC name is 10-(5-bromo-2-hydroxyphenyl)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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: 10-(5-bromo-2-hydroxyphenyl)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 5046882
• Molecular Formula: C43H36BrClN6O8
• Molecular Weight: 880.15 g/mol
• Exact Mass: 878.15
• IUPAC Name: 10-(5-bromo-2-hydroxyphenyl)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C(c5cc(Br)ccc5O)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C43H36BrClN6O8/c1-47-33-22-36(59-3)35(58-2)21-31(33)46-30(39(47)54)15-16-48-41(56)49-17-14-27-32(51(49)42(48)57)20-29-38(53)50(26-11-7-10-25(45)19-26)40(55)43(29,23-8-5-4-6-9-23)37(27)28-18-24(44)12-13-34(28)52/h4-14,18-19,21-22,29,32,37,52H,15-17,20H2,1-3H3
• InChIKey: JTPOAGPMOBUORX-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 159.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.15
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 10-(5-bromo-2-hydroxyphenyl)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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 10-(5-bromo-2-hydroxyphenyl)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 5046882) is 10-(5-bromo-2-hydroxyphenyl)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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 10-(5-bromo-2-hydroxyphenyl)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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 10-(5-bromo-2-hydroxyphenyl)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C(c5cc(Br)ccc5O)C3=CC4)c(=O)n(C)c2cc1OC.

What is the InChIKey of 10-(5-bromo-2-hydroxyphenyl)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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 JTPOAGPMOBUORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36BrClN6O8/c1-47-33-22-36(59-3)35(58-2)21-31(33)46-30(39(47)54)15-16-48-41(56)49-17-14-27-32(51(49)42(48)57)20-29-38(53)50(26-11-7-10-25(45)19-26)40(55)43(29,23-8-5-4-6-9-23)37(27)28-18-24(44)12-13-34(28)52/h4-14,18-19,21-22,29,32,37,52H,15-17,20H2,1-3H3.

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

10-(5-bromo-2-hydroxyphenyl)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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 880.15 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(5-bromo-2-hydroxyphenyl)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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 5046882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).