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

C33H31BrCl2N6O9 — CID 6639436

About (1R,10R,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-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)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639436) has the molecular formula C33H31BrCl2N6O9 and a molecular weight of 806.45 g/mol. Its IUPAC name is (1R,10R,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-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)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6639436
• Molecular Formula: C33H31BrCl2N6O9
• Molecular Weight: 806.45 g/mol
• Exact Mass: 804.07
• IUPAC Name: (1R,10R,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: COc1ccc([C@H]2C3=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(CBr)C(=O)[C@@]23Cl)c(O)c1
• InChI: InChI=1S/C33H31BrCl2N6O9/c1-38-21-13-25(51-4)24(50-3)12-20(21)37-19(27(38)44)8-9-39-30(47)41-10-7-17-22(42(41)31(39)48)14-32(35)28(45)40(15-34)29(46)33(32,36)26(17)18-6-5-16(49-2)11-23(18)43/h5-7,11-13,22,26,43H,8-10,14-15H2,1-4H3/t22-,26-,32-,33+/m1/s1
• InChIKey: RZCWSYVWGLFRGG-NXCCTGIGSA-N
• XLogP: 2.38
• TPSA: 169.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.45
LogP ≤ 5	2.38
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-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)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639436) is (1R,10R,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-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)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-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)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1ccc([C@H]2C3=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n4[C@@H]3C[C@@]3(Cl)C(=O)N(CBr)C(=O)[C@@]23Cl)c(O)c1.

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

The InChIKey is RZCWSYVWGLFRGG-NXCCTGIGSA-N. The full InChI is InChI=1S/C33H31BrCl2N6O9/c1-38-21-13-25(51-4)24(50-3)12-20(21)37-19(27(38)44)8-9-39-30(47)41-10-7-17-22(42(41)31(39)48)14-32(35)28(45)40(15-34)29(46)33(32,36)26(17)18-6-5-16(49-2)11-23(18)43/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,10R,11S,15R)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-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)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-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 806.45 g/mol, XLogP of 2.38, 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)-13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-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 6639436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).