6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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

C28H22BrN3O6 — CID 4573974

About 6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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

6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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 4573974) has the molecular formula C28H22BrN3O6 and a molecular weight of 576.40 g/mol. Its IUPAC name is 6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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: 6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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: 4573974
• Molecular Formula: C28H22BrN3O6
• Molecular Weight: 576.40 g/mol
• Exact Mass: 575.07
• IUPAC Name: 6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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: O=C1C=C(Br)C(=O)C2=C1C(c1ccc(OCCO)cc1)C1=CCn3c(=O)n(-c4ccccc4)c(=O)n3C1C2
• InChI: InChI=1S/C28H22BrN3O6/c29-21-15-23(34)25-20(26(21)35)14-22-19(24(25)16-6-8-18(9-7-16)38-13-12-33)10-11-30-27(36)31(28(37)32(22)30)17-4-2-1-3-5-17/h1-10,15,22,24,33H,11-14H2
• InChIKey: DXTKSQDSMBVRPF-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.40
LogP ≤ 5	2.57
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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 6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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 4573974) is 6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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 6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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 6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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 O=C1C=C(Br)C(=O)C2=C1C(c1ccc(OCCO)cc1)C1=CCn3c(=O)n(-c4ccccc4)c(=O)n3C1C2.

What is the InChIKey of 6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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 DXTKSQDSMBVRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrN3O6/c29-21-15-23(34)25-20(26(21)35)14-22-19(24(25)16-6-8-18(9-7-16)38-13-12-33)10-11-30-27(36)31(28(37)32(22)30)17-4-2-1-3-5-17/h1-10,15,22,24,33H,11-14H2.

What are the key properties of 6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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?

6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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 576.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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 4573974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).