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

C37H27Cl2F5N6O8 — CID 3621598

About 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 3621598) has the molecular formula C37H27Cl2F5N6O8 and a molecular weight of 849.55 g/mol. Its IUPAC name is 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 3621598
• Molecular Formula: C37H27Cl2F5N6O8
• Molecular Weight: 849.55 g/mol
• Exact Mass: 848.12
• IUPAC Name: 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C(c5ccc(O)cc5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C37H27Cl2F5N6O8/c1-46-20-13-23(58-3)22(57-2)12-19(20)45-18(31(46)52)9-10-47-34(55)48-11-8-17-21(50(48)35(47)56)14-36(38)32(53)49(30-28(43)26(41)25(40)27(42)29(30)44)33(54)37(36,39)24(17)15-4-6-16(51)7-5-15/h4-8,12-13,21,24,51H,9-11,14H2,1-3H3
• InChIKey: BKLOMQWRZOBRIT-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 159.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.55
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 3621598) is 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C(c5ccc(O)cc5)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]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is BKLOMQWRZOBRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27Cl2F5N6O8/c1-46-20-13-23(58-3)22(57-2)12-19(20)45-18(31(46)52)9-10-47-34(55)48-11-8-17-21(50(48)35(47)56)14-36(38)32(53)49(30-28(43)26(41)25(40)27(42)29(30)44)33(54)37(36,39)24(17)15-4-6-16(51)7-5-15/h4-8,12-13,21,24,51H,9-11,14H2,1-3H3.

What are the key properties of 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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 849.55 g/mol, XLogP of 3.92, 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]-10-(4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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 3621598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).