11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C31H18Cl3F5N4O6 — CID 4676484

IUPAC11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(Cl)c1O
InChIInChI=1S/C31H18Cl3F5N4O6/c1-49-17-10-12(9-15(32)25(17)44)18-14-7-8-40-28(47)41(13-5-3-2-4-6-13)29(48)43(40)16(14)11-30(33)26(45)42(27(46)31(18,30)34)24-22(38)20(36)19(35)21(37)23(24)39/h2-7,9-10,16,18,44H,8,11H2,1H3
InChIKeyBFMVNNBRLLMYJC-UHFFFAOYSA-N
MW743.86 g/mol
LogP5.06
Rot. Bonds4

About 11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4676484) has the molecular formula C31H18Cl3F5N4O6 and a molecular weight of 743.86 g/mol. Its IUPAC name is 11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-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-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID4676484
Molecular FormulaC31H18Cl3F5N4O6
Molecular Weight743.86 g/mol
Exact Mass742.02
IUPAC Name11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCOc1cc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(Cl)c1O
InChIInChI=1S/C31H18Cl3F5N4O6/c1-49-17-10-12(9-15(32)25(17)44)18-14-7-8-40-28(47)41(13-5-3-2-4-6-13)29(48)43(40)16(14)11-30(33)26(45)42(27(46)31(18,30)34)24-22(38)20(36)19(35)21(37)23(24)39/h2-7,9-10,16,18,44H,8,11H2,1H3
InChIKeyBFMVNNBRLLMYJC-UHFFFAOYSA-N
XLogP5.06
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.86
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-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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Related Compounds

(1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2,6-dimethoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639684
(1R,10S,11S,15R)-11,15-dichloro-10-(4-hydroxy-3,5-dimethylphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639648
(1R,10R,11S,15R)-11,15-dichloro-10-(4-hydroxy-2-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639660
(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxy-4,6-dimethoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639456
(1R,10R,11S,15R)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639432
(1R,10S,11S,15R)-11,15-dichloro-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639768
(1R,10S,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(4-hydroxy-3,5-dimethoxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639692
(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641265
(1R,10S,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639633
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646113
11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-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 5226742
(1R,10R,11S,15R)-11,15-dichloro-10-(3-fluoro-2-hydroxyphenyl)-13-(4-fluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639405

Frequently Asked Questions

What is the IUPAC name of 11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-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 11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4676484) is 11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-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 11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-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 11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)C23Cl)cc(Cl)c1O.
What is the InChIKey of 11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
The InChIKey is BFMVNNBRLLMYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Cl3F5N4O6/c1-49-17-10-12(9-15(32)25(17)44)18-14-7-8-40-28(47)41(13-5-3-2-4-6-13)29(48)43(40)16(14)11-30(33)26(45)42(27(46)31(18,30)34)24-22(38)20(36)19(35)21(37)23(24)39/h2-7,9-10,16,18,44H,8,11H2,1H3.
What are the key properties of 11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-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 743.86 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-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 4676484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).