(1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C39H34Br2ClFN6O9 — CID 6640741

About (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640741) has the molecular formula C39H34Br2ClFN6O9 and a molecular weight of 944.99 g/mol. Its IUPAC name is (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6640741
• Molecular Formula: C39H34Br2ClFN6O9
• Molecular Weight: 944.99 g/mol
• Exact Mass: 942.04
• IUPAC Name: (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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@H]5C(=O)N(c6ccc(F)c(Cl)c6)C(=O)[C@@]5(C)[C@@H](c5cc(OC)c(O)c(Br)c5Br)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C39H34Br2ClFN6O9/c1-39-20(34(51)48(36(39)53)17-6-7-22(43)21(42)12-17)14-25-18(30(39)19-13-29(58-5)33(50)32(41)31(19)40)8-11-47-37(54)46(38(55)49(25)47)10-9-23-35(52)45(2)26-16-28(57-4)27(56-3)15-24(26)44-23/h6-8,12-13,15-16,20,25,30,50H,9-11,14H2,1-5H3/t20-,25+,30+,39+/m0/s1
• InChIKey: ZBXHPLMKVMYISB-LVCGKYTFSA-N
• XLogP: 5.21
• TPSA: 169.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.99
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640741) is (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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@H]5C(=O)N(c6ccc(F)c(Cl)c6)C(=O)[C@@]5(C)[C@@H](c5cc(OC)c(O)c(Br)c5Br)C3=CC4)c(=O)n(C)c2cc1OC.

What is the InChIKey of (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is ZBXHPLMKVMYISB-LVCGKYTFSA-N. The full InChI is InChI=1S/C39H34Br2ClFN6O9/c1-39-20(34(51)48(36(39)53)17-6-7-22(43)21(42)12-17)14-25-18(30(39)19-13-29(58-5)33(50)32(41)31(19)40)8-11-47-37(54)46(38(55)49(25)47)10-9-23-35(52)45(2)26-16-28(57-4)27(56-3)15-24(26)44-23/h6-8,12-13,15-16,20,25,30,50H,9-11,14H2,1-5H3/t20-,25+,30+,39+/m0/s1.

What are the key properties of (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

(1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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 944.99 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11S,15R)-13-(3-chloro-4-fluorophenyl)-10-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-methyl-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 6640741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).