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

C33H30BrCl3N6O9 — CID 4250558

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

13-(bromomethyl)-11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4250558) has the molecular formula C33H30BrCl3N6O9 and a molecular weight of 840.90 g/mol. Its IUPAC name is 13-(bromomethyl)-11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: 13-(bromomethyl)-11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 4250558
• Molecular Formula: C33H30BrCl3N6O9
• Molecular Weight: 840.90 g/mol
• Exact Mass: 838.03
• IUPAC Name: 13-(bromomethyl)-11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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)C3CC5(Cl)C(=O)N(CBr)C(=O)C5(Cl)C(c5cc(Cl)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C33H30BrCl3N6O9/c1-39-20-12-23(51-3)22(50-2)11-19(20)38-18(27(39)45)6-7-40-30(48)42-8-5-16-21(43(42)31(40)49)13-32(36)28(46)41(14-34)29(47)33(32,37)25(16)15-9-17(35)26(44)24(10-15)52-4/h5,9-12,21,25,44H,6-8,13-14H2,1-4H3
• InChIKey: YJEBFFTTWYYTLU-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 169.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.90
LogP ≤ 5	3.03
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 13-(bromomethyl)-11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of 13-(bromomethyl)-11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4250558) is 13-(bromomethyl)-11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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 13-(bromomethyl)-11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for 13-(bromomethyl)-11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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)C3CC5(Cl)C(=O)N(CBr)C(=O)C5(Cl)C(c5cc(Cl)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is YJEBFFTTWYYTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrCl3N6O9/c1-39-20-12-23(51-3)22(50-2)11-19(20)38-18(27(39)45)6-7-40-30(48)42-8-5-16-21(43(42)31(40)49)13-32(36)28(46)41(14-34)29(47)33(32,37)25(16)15-9-17(35)26(44)24(10-15)52-4/h5,9-12,21,25,44H,6-8,13-14H2,1-4H3.

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

13-(bromomethyl)-11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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 840.90 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(bromomethyl)-11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-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 4250558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).