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

C37H26Cl2F6N6O8 — CID 3626540

IUPAC11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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)C3CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C37H26Cl2F6N6O8/c1-47-19-12-23(59-3)22(58-2)11-18(19)46-17(31(47)53)7-8-48-34(56)49-9-6-15-20(51(49)35(48)57)13-36(38)32(54)50(30-28(44)26(42)25(41)27(43)29(30)45)33(55)37(36,39)24(15)14-4-5-21(52)16(40)10-14/h4-6,10-12,20,24,52H,7-9,13H2,1-3H3
InChIKeyJMTWDIWZPMIKQO-UHFFFAOYSA-N
MW867.54 g/mol
LogP4.06
Rot. Bonds7

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

11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 3626540) has the molecular formula C37H26Cl2F6N6O8 and a molecular weight of 867.54 g/mol. Its IUPAC name is 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID3626540
Molecular FormulaC37H26Cl2F6N6O8
Molecular Weight867.54 g/mol
Exact Mass866.11
IUPAC Name11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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)C3CC5(Cl)C(=O)N(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC
InChIInChI=1S/C37H26Cl2F6N6O8/c1-47-19-12-23(59-3)22(58-2)11-18(19)46-17(31(47)53)7-8-48-34(56)49-9-6-15-20(51(49)35(48)57)13-36(38)32(54)50(30-28(44)26(42)25(41)27(43)29(30)45)33(55)37(36,39)24(15)14-4-5-21(52)16(40)10-14/h4-6,10-12,20,24,52H,7-9,13H2,1-3H3
InChIKeyJMTWDIWZPMIKQO-UHFFFAOYSA-N
XLogP4.06
TPSA159.89 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The IUPAC name of 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 3626540) is 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The canonical SMILES for 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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(c6c(F)c(F)c(F)c(F)c6F)C(=O)C5(Cl)C(c5ccc(O)c(F)c5)C3=CC4)c(=O)n(C)c2cc1OC.
What is the InChIKey of 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is JMTWDIWZPMIKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26Cl2F6N6O8/c1-47-19-12-23(59-3)22(58-2)11-18(19)46-17(31(47)53)7-8-48-34(56)49-9-6-15-20(51(49)35(48)57)13-36(38)32(54)50(30-28(44)26(42)25(41)27(43)29(30)45)33(55)37(36,39)24(15)14-4-5-21(52)16(40)10-14/h4-6,10-12,20,24,52H,7-9,13H2,1-3H3.
What are the key properties of 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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 867.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(3-fluoro-4-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-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 3626540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).