6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C33H27BrFN5O8 — CID 5168312

IUPAC6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5=C(C(=O)C=C(Br)C5=O)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C33H27BrFN5O8/c1-37-23-14-27(48-3)26(47-2)13-21(23)36-20(31(37)44)7-8-38-32(45)39-9-6-16-22(40(39)33(38)46)11-17-29(25(42)12-18(34)30(17)43)28(16)15-4-5-24(41)19(35)10-15/h4-6,10,12-14,22,28,41H,7-9,11H2,1-3H3
InChIKeyCCHCBIJISAODMY-UHFFFAOYSA-N
MW720.51 g/mol
LogP2.56
Rot. Bonds6

About 6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (PubChem CID 5168312) has the molecular formula C33H27BrFN5O8 and a molecular weight of 720.51 g/mol. Its IUPAC name is 6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

Molecular Properties

Compound Name6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
PubChem CID5168312
Molecular FormulaC33H27BrFN5O8
Molecular Weight720.51 g/mol
Exact Mass719.10
IUPAC Name6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5=C(C(=O)C=C(Br)C5=O)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C33H27BrFN5O8/c1-37-23-14-27(48-3)26(47-2)13-21(23)36-20(31(37)44)7-8-38-32(45)39-9-6-16-22(40(39)33(38)46)11-17-29(25(42)12-18(34)30(17)43)28(16)15-4-5-24(41)19(35)10-15/h4-6,10,12-14,22,28,41H,7-9,11H2,1-3H3
InChIKeyCCHCBIJISAODMY-UHFFFAOYSA-N
XLogP2.56
TPSA156.65 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.51
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The IUPAC name of 6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 5168312) is 6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.
What is the SMILES notation for 6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The canonical SMILES for 6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5=C(C(=O)C=C(Br)C5=O)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC.
What is the InChIKey of 6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The InChIKey is CCHCBIJISAODMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrFN5O8/c1-37-23-14-27(48-3)26(47-2)13-21(23)36-20(31(37)44)7-8-38-32(45)39-9-6-16-22(40(39)33(38)46)11-17-29(25(42)12-18(34)30(17)43)28(16)15-4-5-24(41)19(35)10-15/h4-6,10,12-14,22,28,41H,7-9,11H2,1-3H3.
What are the key properties of 6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone has a molecular weight of 720.51 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is sourced from PubChem (CID 5168312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).