2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C27H19BrIN3O6 — CID 4074429

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESCOc1cc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3=C2C(=O)C(I)=CC3=O)cc(Br)c1O
InChIInChI=1S/C27H19BrIN3O6/c1-38-21-10-13(9-17(28)24(21)34)22-15-7-8-30-26(36)31(14-5-3-2-4-6-14)27(37)32(30)19(15)11-16-20(33)12-18(29)25(35)23(16)22/h2-7,9-10,12,19,22,34H,8,11H2,1H3
InChIKeyNBFFYRZHTHDIBN-UHFFFAOYSA-N
MW688.27 g/mol
LogP3.71
Rot. Bonds3

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-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 4074429) has the molecular formula C27H19BrIN3O6 and a molecular weight of 688.27 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-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 Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
PubChem CID4074429
Molecular FormulaC27H19BrIN3O6
Molecular Weight688.27 g/mol
Exact Mass686.95
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESCOc1cc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3=C2C(=O)C(I)=CC3=O)cc(Br)c1O
InChIInChI=1S/C27H19BrIN3O6/c1-38-21-10-13(9-17(28)24(21)34)22-15-7-8-30-26(36)31(14-5-3-2-4-6-14)27(37)32(30)19(15)11-16-20(33)12-18(29)25(35)23(16)22/h2-7,9-10,12,19,22,34H,8,11H2,1H3
InChIKeyNBFFYRZHTHDIBN-UHFFFAOYSA-N
XLogP3.71
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 5244638
2-(2-hydroxy-6-methoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 4187143
(2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641624
(2S,10R)-2-(4-hydroxy-3-iodo-5-methoxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641630
(2S,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641997
2-(5-bromo-2-hydroxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 5052135
2-(4-hydroxynaphthalen-1-yl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 4190653
6-bromo-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 4204707
6-bromo-2-(4-hydroxy-2,6-dimethoxyphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 3284441
(2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641618
(2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641859
(2S,3S,8R,10R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,6-dimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641148

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-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 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 4074429) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-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 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-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 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is COc1cc(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3=C2C(=O)C(I)=CC3=O)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-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 NBFFYRZHTHDIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrIN3O6/c1-38-21-10-13(9-17(28)24(21)34)22-15-7-8-30-26(36)31(14-5-3-2-4-6-14)27(37)32(30)19(15)11-16-20(33)12-18(29)25(35)23(16)22/h2-7,9-10,12,19,22,34H,8,11H2,1H3.
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-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 688.27 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-iodo-13-phenyl-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 4074429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).