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

C26H18BrCl2F3N4O6 — CID 4201153

IUPAC13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=C1N(CBr)C(=O)C2(Cl)C(c3cc(OC(F)(F)F)ccc3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC12Cl
InChIInChI=1S/C26H18BrCl2F3N4O6/c27-12-33-20(38)24(28)11-17-15(8-9-34-22(40)35(23(41)36(17)34)13-4-2-1-3-5-13)19(25(24,29)21(33)39)16-10-14(6-7-18(16)37)42-26(30,31)32/h1-8,10,17,19,37H,9,11-12H2
InChIKeyJRUWOEGRTBJLEH-UHFFFAOYSA-N
MW690.26 g/mol
LogP3.75
Rot. Bonds4

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

13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4201153) has the molecular formula C26H18BrCl2F3N4O6 and a molecular weight of 690.26 g/mol. Its IUPAC name is 13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 Name13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID4201153
Molecular FormulaC26H18BrCl2F3N4O6
Molecular Weight690.26 g/mol
Exact Mass687.97
IUPAC Name13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESO=C1N(CBr)C(=O)C2(Cl)C(c3cc(OC(F)(F)F)ccc3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC12Cl
InChIInChI=1S/C26H18BrCl2F3N4O6/c27-12-33-20(38)24(28)11-17-15(8-9-34-22(40)35(23(41)36(17)34)13-4-2-1-3-5-13)19(25(24,29)21(33)39)16-10-14(6-7-18(16)37)42-26(30,31)32/h1-8,10,17,19,37H,9,11-12H2
InChIKeyJRUWOEGRTBJLEH-UHFFFAOYSA-N
XLogP3.75
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.26
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639567
13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3442065
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643698
8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4564670
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643708
[3-[8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 5056026
8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4123183
13-(bromomethyl)-11,15-dichloro-10-(2-hydroxy-3-methylphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4116330
(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
(1R,10R,11S,15R)-11,15-dichloro-10-(2-hydroxy-4,6-dimethoxyphenyl)-13-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639450
13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3313707
13-(bromomethyl)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-5-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3336943

Frequently Asked Questions

What is the IUPAC name of 13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4201153) is 13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is O=C1N(CBr)C(=O)C2(Cl)C(c3cc(OC(F)(F)F)ccc3O)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC12Cl.
What is the InChIKey of 13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 JRUWOEGRTBJLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrCl2F3N4O6/c27-12-33-20(38)24(28)11-17-15(8-9-34-22(40)35(23(41)36(17)34)13-4-2-1-3-5-13)19(25(24,29)21(33)39)16-10-14(6-7-18(16)37)42-26(30,31)32/h1-8,10,17,19,37H,9,11-12H2.
What are the key properties of 13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?
13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 690.26 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 4201153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).