6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C29H24BrCl2FN2O6 — CID 5067777

About 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5067777) has the molecular formula C29H24BrCl2FN2O6 and a molecular weight of 666.33 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5067777
• Molecular Formula: C29H24BrCl2FN2O6
• Molecular Weight: 666.33 g/mol
• Exact Mass: 664.02
• IUPAC Name: 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3cc(Br)cc(OC)c3O)C2C1=O
• InChI: InChI=1S/C29H24BrCl2FN2O6/c1-3-34-24(37)17-9-8-16-19(21(17)25(34)38)12-28(31)26(39)35(15-6-4-14(33)5-7-15)27(40)29(28,32)22(16)18-10-13(30)11-20(41-2)23(18)36/h4-8,10-11,17,19,21-22,36H,3,9,12H2,1-2H3
• InChIKey: ZNVPDQCNUNYQMW-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.33
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5067777) is 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3cc(Br)cc(OC)c3O)C2C1=O.

What is the InChIKey of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is ZNVPDQCNUNYQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrCl2FN2O6/c1-3-34-24(37)17-9-8-16-19(21(17)25(34)38)12-28(31)26(39)35(15-6-4-14(33)5-7-15)27(40)29(28,32)22(16)18-10-13(30)11-20(41-2)23(18)36/h4-8,10-11,17,19,21-22,36H,3,9,12H2,1-2H3.

What are the key properties of 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 666.33 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-2-ethyl-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5067777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).