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

C44H38BrClFN7O9 — CID 6640030

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

(1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640030) has the molecular formula C44H38BrClFN7O9 and a molecular weight of 943.18 g/mol. Its IUPAC name is (1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6640030
• Molecular Formula: C44H38BrClFN7O9
• Molecular Weight: 943.18 g/mol
• Exact Mass: 941.16
• IUPAC Name: (1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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(Nc6ccc(F)cc6)C(=O)[C@@]5(c5ccc(Cl)cc5)[C@@H](c5cc(Br)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C44H38BrClFN7O9/c1-50-33-21-35(62-3)34(61-2)20-31(33)48-30(40(50)57)14-15-51-42(59)52-16-13-27-32(54(52)43(51)60)19-28-39(56)53(49-26-11-9-25(47)10-12-26)41(58)44(28,23-5-7-24(46)8-6-23)37(27)22-17-29(45)38(55)36(18-22)63-4/h5-13,17-18,20-21,28,32,37,49,55H,14-16,19H2,1-4H3/t28-,32+,37-,44+/m0/s1
• InChIKey: RLUDEDBTVSTDGW-OPGZUHMVSA-N
• XLogP: 5.21
• TPSA: 181.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.18
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640030) is (1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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(Nc6ccc(F)cc6)C(=O)[C@@]5(c5ccc(Cl)cc5)[C@@H](c5cc(Br)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is RLUDEDBTVSTDGW-OPGZUHMVSA-N. The full InChI is InChI=1S/C44H38BrClFN7O9/c1-50-33-21-35(62-3)34(61-2)20-31(33)48-30(40(50)57)14-15-51-42(59)52-16-13-27-32(54(52)43(51)60)19-28-39(56)53(49-26-11-9-25(47)10-12-26)41(58)44(28,23-5-7-24(46)8-6-23)37(27)22-17-29(45)38(55)36(18-22)63-4/h5-13,17-18,20-21,28,32,37,49,55H,14-16,19H2,1-4H3/t28-,32+,37-,44+/m0/s1.

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

(1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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 943.18 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-11-(4-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluoroanilino)-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 6640030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).