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

C27H20IN3O6 — CID 4187143

About 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

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 (PubChem CID 4187143) has the molecular formula C27H20IN3O6 and a molecular weight of 609.38 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 4187143
• Molecular Formula: C27H20IN3O6
• Molecular Weight: 609.38 g/mol
• Exact Mass: 609.04
• IUPAC Name: 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
• SMILES: COc1cccc(O)c1C1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3C2CC2=C1C(=O)C(I)=CC2=O
• InChI: InChI=1S/C27H20IN3O6/c1-37-21-9-5-8-19(32)24(21)22-15-10-11-29-26(35)30(14-6-3-2-4-7-14)27(36)31(29)18(15)12-16-20(33)13-17(28)25(34)23(16)22/h2-10,13,18,22,32H,11-12H2,1H3
• InChIKey: OHEKXLNMXZEPHR-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.38
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cccc(O)c1C1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3C2CC2=C1C(=O)C(I)=CC2=O.

What is the InChIKey of 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?

The InChIKey is OHEKXLNMXZEPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20IN3O6/c1-37-21-9-5-8-19(32)24(21)22-15-10-11-29-26(35)30(14-6-3-2-4-7-14)27(36)31(29)18(15)12-16-20(33)13-17(28)25(34)23(16)22/h2-10,13,18,22,32H,11-12H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 609.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 4187143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).