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

C33H27FIN5O8 — CID 3526216

IUPAC13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-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(I)=CC5=O)C(c5cccc(F)c5O)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C33H27FIN5O8/c1-37-23-14-26(48-3)25(47-2)13-21(23)36-20(31(37)44)8-9-38-32(45)39-10-7-15-22(40(39)33(38)46)11-17-24(41)12-19(35)30(43)28(17)27(15)16-5-4-6-18(34)29(16)42/h4-7,12-14,22,27,42H,8-11H2,1-3H3
InChIKeyVNMVBCYSDSSHRQ-UHFFFAOYSA-N
MW767.51 g/mol
LogP2.60
Rot. Bonds6

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

13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-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 3526216) has the molecular formula C33H27FIN5O8 and a molecular weight of 767.51 g/mol. Its IUPAC name is 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-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 Name13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
PubChem CID3526216
Molecular FormulaC33H27FIN5O8
Molecular Weight767.51 g/mol
Exact Mass767.09
IUPAC Name13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-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(I)=CC5=O)C(c5cccc(F)c5O)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C33H27FIN5O8/c1-37-23-14-26(48-3)25(47-2)13-21(23)36-20(31(37)44)8-9-38-32(45)39-10-7-15-22(40(39)33(38)46)11-17-24(41)12-19(35)30(43)28(17)27(15)16-5-4-6-18(34)29(16)42/h4-7,12-14,22,27,42H,8-11H2,1-3H3
InChIKeyVNMVBCYSDSSHRQ-UHFFFAOYSA-N
XLogP2.60
TPSA156.65 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.51
LogP ≤ 52.60
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-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 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 3526216) is 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-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 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-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 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-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(I)=CC5=O)C(c5cccc(F)c5O)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-2-hydroxyphenyl)-5-iodo-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 VNMVBCYSDSSHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FIN5O8/c1-37-23-14-26(48-3)25(47-2)13-21(23)36-20(31(37)44)8-9-38-32(45)39-10-7-15-22(40(39)33(38)46)11-17-24(41)12-19(35)30(43)28(17)27(15)16-5-4-6-18(34)29(16)42/h4-7,12-14,22,27,42H,8-11H2,1-3H3.
What are the key properties of 13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-fluoro-2-hydroxyphenyl)-5-iodo-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 767.51 g/mol, XLogP of 2.60, 6 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-2-hydroxyphenyl)-5-iodo-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 3526216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).