11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-6-methoxyphenyl)-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

C38H29Cl2F5N6O9 — CID 5121747

About 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-6-methoxyphenyl)-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-(2-hydroxy-6-methoxyphenyl)-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 5121747) has the molecular formula C38H29Cl2F5N6O9 and a molecular weight of 879.58 g/mol. Its IUPAC name is 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-6-methoxyphenyl)-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-(2-hydroxy-6-methoxyphenyl)-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: 5121747
• Molecular Formula: C38H29Cl2F5N6O9
• Molecular Weight: 879.58 g/mol
• Exact Mass: 878.13
• IUPAC Name: 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-6-methoxyphenyl)-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(c5c(O)cccc5OC)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C38H29Cl2F5N6O9/c1-47-18-13-23(60-4)22(59-3)12-17(18)46-16(32(47)53)9-10-48-35(56)49-11-8-15-19(51(49)36(48)57)14-37(39)33(54)50(31-29(44)27(42)26(41)28(43)30(31)45)34(55)38(37,40)25(15)24-20(52)6-5-7-21(24)58-2/h5-8,12-13,19,25,52H,9-11,14H2,1-4H3
• InChIKey: FBKKKYAHDJQWRM-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 169.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-(2-hydroxy-6-methoxyphenyl)-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-(2-hydroxy-6-methoxyphenyl)-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 5121747) is 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-6-methoxyphenyl)-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-(2-hydroxy-6-methoxyphenyl)-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-(2-hydroxy-6-methoxyphenyl)-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(c5c(O)cccc5OC)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-(2-hydroxy-6-methoxyphenyl)-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 FBKKKYAHDJQWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29Cl2F5N6O9/c1-47-18-13-23(60-4)22(59-3)12-17(18)46-16(32(47)53)9-10-48-35(56)49-11-8-15-19(51(49)36(48)57)14-37(39)33(54)50(31-29(44)27(42)26(41)28(43)30(31)45)34(55)38(37,40)25(15)24-20(52)6-5-7-21(24)58-2/h5-8,12-13,19,25,52H,9-11,14H2,1-4H3.

What are the key properties of 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-6-methoxyphenyl)-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-(2-hydroxy-6-methoxyphenyl)-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 879.58 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 14 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-(2-hydroxy-6-methoxyphenyl)-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 5121747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).