4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C44H40FN7O8 — CID 3460384

IUPAC4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)N(Nc6ccc(C)cc6)C(=O)C5(c5ccccc5)C(c5cccc(F)c5O)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C44H40FN7O8/c1-24-13-15-26(16-14-24)47-51-39(54)29-21-33-27(37(28-11-8-12-30(45)38(28)53)44(29,41(51)56)25-9-6-5-7-10-25)17-20-50-42(57)49(43(58)52(33)50)19-18-31-40(55)48(2)34-23-36(60-4)35(59-3)22-32(34)46-31/h5-17,22-23,29,33,37,47,53H,18-21H2,1-4H3
InChIKeyVOOAWZOPTVNPLC-UHFFFAOYSA-N
MW813.84 g/mol
LogP4.09
Rot. Bonds9

About 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 3460384) has the molecular formula C44H40FN7O8 and a molecular weight of 813.84 g/mol. Its IUPAC name is 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID3460384
Molecular FormulaC44H40FN7O8
Molecular Weight813.84 g/mol
Exact Mass813.29
IUPAC Name4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)N(Nc6ccc(C)cc6)C(=O)C5(c5ccccc5)C(c5cccc(F)c5O)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C44H40FN7O8/c1-24-13-15-26(16-14-24)47-51-39(54)29-21-33-27(37(28-11-8-12-30(45)38(28)53)44(29,41(51)56)25-9-6-5-7-10-25)17-20-50-42(57)49(43(58)52(33)50)19-18-31-40(55)48(2)34-23-36(60-4)35(59-3)22-32(34)46-31/h5-17,22-23,29,33,37,47,53H,18-21H2,1-4H3
InChIKeyVOOAWZOPTVNPLC-UHFFFAOYSA-N
XLogP4.09
TPSA171.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.84
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 3460384) is 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-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 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-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)C3CC5C(=O)N(Nc6ccc(C)cc6)C(=O)C5(c5ccccc5)C(c5cccc(F)c5O)C3=CC4)c(=O)n(C)c2cc1OC.
What is the InChIKey of 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is VOOAWZOPTVNPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40FN7O8/c1-24-13-15-26(16-14-24)47-51-39(54)29-21-33-27(37(28-11-8-12-30(45)38(28)53)44(29,41(51)56)25-9-6-5-7-10-25)17-20-50-42(57)49(43(58)52(33)50)19-18-31-40(55)48(2)34-23-36(60-4)35(59-3)22-32(34)46-31/h5-17,22-23,29,33,37,47,53H,18-21H2,1-4H3.
What are the key properties of 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-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 813.84 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-2-hydroxyphenyl)-13-(4-methylanilino)-11-phenyl-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 3460384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).