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

C33H26BrClFN3O5 — CID 3248266

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

6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3248266) has the molecular formula C33H26BrClFN3O5 and a molecular weight of 678.94 g/mol. Its IUPAC name is 6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3248266
• Molecular Formula: C33H26BrClFN3O5
• Molecular Weight: 678.94 g/mol
• Exact Mass: 677.07
• IUPAC Name: 6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-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(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3cc(Br)ccc3O)C2C1=O
• InChI: InChI=1S/C33H26BrClFN3O5/c1-38-29(41)22-12-11-21-23(27(22)31(38)43)15-25-30(42)39(37-20-9-7-19(36)8-10-20)32(44)33(25,16-2-5-18(35)6-3-16)28(21)24-14-17(34)4-13-26(24)40/h2-11,13-14,22-23,25,27-28,37,40H,12,15H2,1H3
• InChIKey: QMXZTVJASKFXJG-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.94
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3248266) is 6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-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)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-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(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3c3cc(Br)ccc3O)C2C1=O.

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

The InChIKey is QMXZTVJASKFXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrClFN3O5/c1-38-29(41)22-12-11-21-23(27(22)31(38)43)15-25-30(42)39(37-20-9-7-19(36)8-10-20)32(44)33(25,16-2-5-18(35)6-3-16)28(21)24-14-17(34)4-13-26(24)40/h2-11,13-14,22-23,25,27-28,37,40H,12,15H2,1H3.

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

6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 678.94 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3248266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).