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

C33H31BrCl2N6O8 — CID 6639628

About (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639628) has the molecular formula C33H31BrCl2N6O8 and a molecular weight of 790.45 g/mol. Its IUPAC name is (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6639628
• Molecular Formula: C33H31BrCl2N6O8
• Molecular Weight: 790.45 g/mol
• Exact Mass: 788.08
• IUPAC Name: (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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(CBr)C(=O)[C@@]5(Cl)[C@@H](c5ccc(O)c(C)c5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C33H31BrCl2N6O8/c1-16-11-17(5-6-23(16)43)26-18-7-10-41-30(47)39(9-8-19-27(44)38(2)21-13-25(50-4)24(49-3)12-20(21)37-19)31(48)42(41)22(18)14-32(35)28(45)40(15-34)29(46)33(26,32)36/h5-7,11-13,22,26,43H,8-10,14-15H2,1-4H3/t22-,26+,32-,33+/m1/s1
• InChIKey: JXVNQSRYXDSVRZ-CWRSSOCISA-N
• XLogP: 2.68
• TPSA: 159.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.45
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639628) is (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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(CBr)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)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is JXVNQSRYXDSVRZ-CWRSSOCISA-N. The full InChI is InChI=1S/C33H31BrCl2N6O8/c1-16-11-17(5-6-23(16)43)26-18-7-10-41-30(47)39(9-8-19-27(44)38(2)21-13-25(50-4)24(49-3)12-20(21)37-19)31(48)42(41)22(18)14-32(35)28(45)40(15-34)29(46)33(26,32)36/h5-7,11-13,22,26,43H,8-10,14-15H2,1-4H3/t22-,26+,32-,33+/m1/s1.

What are the key properties of (1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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 790.45 g/mol, XLogP of 2.68, 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)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3-methylphenyl)-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 6639628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).