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

C45H38FN5O8 — CID 4259282

IUPAC13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C45H38FN5O8/c1-48-35-24-38(59-3)37(58-2)23-33(35)47-32(42(48)55)17-18-49-43(56)50-19-16-28-34(51(50)44(49)57)22-30-41(54)29(25-10-6-4-7-11-25)21-39(53)45(30,27-12-8-5-9-13-27)40(28)26-14-15-36(52)31(46)20-26/h4-16,20-21,23-24,30,34,40,52H,17-19,22H2,1-3H3
InChIKeyNEXXCCKCKMOHAP-UHFFFAOYSA-N
MW795.82 g/mol
LogP4.62
Rot. Bonds8

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

13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 4259282) has the molecular formula C45H38FN5O8 and a molecular weight of 795.82 g/mol. Its IUPAC name is 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

Compound Name13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID4259282
Molecular FormulaC45H38FN5O8
Molecular Weight795.82 g/mol
Exact Mass795.27
IUPAC Name13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C45H38FN5O8/c1-48-35-24-38(59-3)37(58-2)23-33(35)47-32(42(48)55)17-18-49-43(56)50-19-16-28-34(51(50)44(49)57)22-30-41(54)29(25-10-6-4-7-11-25)21-39(53)45(30,27-12-8-5-9-13-27)40(28)26-14-15-36(52)31(46)20-26/h4-16,20-21,23-24,30,34,40,52H,17-19,22H2,1-3H3
InChIKeyNEXXCCKCKMOHAP-UHFFFAOYSA-N
XLogP4.62
TPSA156.65 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.82
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The IUPAC name of 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 4259282) is 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.
What is the SMILES notation for 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The canonical SMILES for 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)C(c6ccccc6)=CC(=O)C5(c5ccccc5)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC.
What is the InChIKey of 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is NEXXCCKCKMOHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38FN5O8/c1-48-35-24-38(59-3)37(58-2)23-33(35)47-32(42(48)55)17-18-49-43(56)50-19-16-28-34(51(50)44(49)57)22-30-41(54)29(25-10-6-4-7-11-25)21-39(53)45(30,27-12-8-5-9-13-27)40(28)26-14-15-36(52)31(46)20-26/h4-16,20-21,23-24,30,34,40,52H,17-19,22H2,1-3H3.
What are the key properties of 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 795.82 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-4-hydroxyphenyl)-3,6-diphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 4259282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).