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

C38H33Cl2FN6O9 — CID 6639418

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

(1R,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639418) has the molecular formula C38H33Cl2FN6O9 and a molecular weight of 807.62 g/mol. Its IUPAC name is (1R,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-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,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6639418
• Molecular Formula: C38H33Cl2FN6O9
• Molecular Weight: 807.62 g/mol
• Exact Mass: 806.17
• IUPAC Name: (1R,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-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(c6ccc(F)cc6)C(=O)[C@@]5(Cl)[C@@H](c5cccc(OC)c5O)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C38H33Cl2FN6O9/c1-43-25-17-29(56-4)28(55-3)16-24(25)42-23(32(43)49)13-14-44-35(52)45-15-12-21-26(47(45)36(44)53)18-37(39)33(50)46(20-10-8-19(41)9-11-20)34(51)38(37,40)30(21)22-6-5-7-27(54-2)31(22)48/h5-12,16-17,26,30,48H,13-15,18H2,1-4H3/t26-,30-,37-,38+/m1/s1
• InChIKey: FXFUITZCKBFNGC-NCTIUQOPSA-N
• XLogP: 3.37
• TPSA: 169.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.62
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-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,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639418) is (1R,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-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,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-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,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-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(c6ccc(F)cc6)C(=O)[C@@]5(Cl)[C@@H](c5cccc(OC)c5O)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is FXFUITZCKBFNGC-NCTIUQOPSA-N. The full InChI is InChI=1S/C38H33Cl2FN6O9/c1-43-25-17-29(56-4)28(55-3)16-24(25)42-23(32(43)49)13-14-44-35(52)45-15-12-21-26(47(45)36(44)53)18-37(39)33(50)46(20-10-8-19(41)9-11-20)34(51)38(37,40)30(21)22-6-5-7-27(54-2)31(22)48/h5-12,16-17,26,30,48H,13-15,18H2,1-4H3/t26-,30-,37-,38+/m1/s1.

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

(1R,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-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 807.62 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-13-(4-fluorophenyl)-10-(2-hydroxy-3-methoxyphenyl)-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 6639418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).