6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C28H23BrClFN2O5 — CID 5080275

About 6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5080275) has the molecular formula C28H23BrClFN2O5 and a molecular weight of 601.86 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5080275
• Molecular Formula: C28H23BrClFN2O5
• Molecular Weight: 601.86 g/mol
• Exact Mass: 600.05
• IUPAC Name: 6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN1C(=O)C2CC=C3C(CC4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)C4(C)C3c3cc(Br)ccc3O)C2C1=O
• InChI: InChI=1S/C28H23BrClFN2O5/c1-28-18(25(36)33(27(28)38)13-4-7-20(31)19(30)10-13)11-16-14(23(28)17-9-12(29)3-8-21(17)34)5-6-15-22(16)26(37)32(2)24(15)35/h3-5,7-10,15-16,18,22-23,34H,6,11H2,1-2H3
• InChIKey: BVJOATGEWZQACF-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.86
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5080275) is 6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2CC=C3C(CC4C(=O)N(c5ccc(F)c(Cl)c5)C(=O)C4(C)C3c3cc(Br)ccc3O)C2C1=O.

What is the InChIKey of 6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is BVJOATGEWZQACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrClFN2O5/c1-28-18(25(36)33(27(28)38)13-4-7-20(31)19(30)10-13)11-16-14(23(28)17-9-12(29)3-8-21(17)34)5-6-15-22(16)26(37)32(2)24(15)35/h3-5,7-10,15-16,18,22-23,34H,6,11H2,1-2H3.

What are the key properties of 6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 601.86 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5080275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).