(1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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

C38H29Cl2F5N6O8 — CID 6639637

About (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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

(1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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 6639637) has the molecular formula C38H29Cl2F5N6O8 and a molecular weight of 863.58 g/mol. Its IUPAC name is (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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: (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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: 6639637
• Molecular Formula: C38H29Cl2F5N6O8
• Molecular Weight: 863.58 g/mol
• Exact Mass: 862.13
• IUPAC Name: (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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)[C@@H]3C[C@@]5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)[C@@]5(Cl)[C@@H](c5ccc(O)c(C)c5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C38H29Cl2F5N6O8/c1-15-11-16(5-6-22(15)52)25-17-7-10-49-35(56)48(9-8-18-32(53)47(2)20-13-24(59-4)23(58-3)12-19(20)46-18)36(57)51(49)21(17)14-37(39)33(54)50(34(55)38(25,37)40)31-29(44)27(42)26(41)28(43)30(31)45/h5-7,11-13,21,25,52H,8-10,14H2,1-4H3/t21-,25+,37-,38+/m1/s1
• InChIKey: RJMINEIGWGHZGQ-SGXGEMSPSA-N
• XLogP: 4.23
• TPSA: 159.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.58
LogP ≤ 5	4.23
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 (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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 (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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 6639637) is (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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 (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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 (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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)[C@@H]3C[C@@]5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)[C@@]5(Cl)[C@@H](c5ccc(O)c(C)c5)C3=CC4)c(=O)n(C)c2cc1OC.

What is the InChIKey of (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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 RJMINEIGWGHZGQ-SGXGEMSPSA-N. The full InChI is InChI=1S/C38H29Cl2F5N6O8/c1-15-11-16(5-6-22(15)52)25-17-7-10-49-35(56)48(9-8-18-32(53)47(2)20-13-24(59-4)23(58-3)12-19(20)46-18)36(57)51(49)21(17)14-37(39)33(54)50(34(55)38(25,37)40)31-29(44)27(42)26(41)28(43)30(31)45/h5-7,11-13,21,25,52H,8-10,14H2,1-4H3/t21-,25+,37-,38+/m1/s1.

What are the key properties of (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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?

(1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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 863.58 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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 6639637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).