2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H30BrClFN3O7 — CID 4070281

About 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4070281) has the molecular formula C41H30BrClFN3O7 and a molecular weight of 811.06 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4070281
• Molecular Formula: C41H30BrClFN3O7
• Molecular Weight: 811.06 g/mol
• Exact Mass: 809.09
• IUPAC Name: 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)c1O
• InChI: InChI=1S/C41H30BrClFN3O7/c1-41-27(38(50)47(40(41)52)22-11-14-29(44)28(43)17-22)18-25-23(34(41)26-15-20(42)16-32(53-2)35(26)48)12-13-24-33(25)39(51)46(37(24)49)21-9-7-19(8-10-21)36-45-30-5-3-4-6-31(30)54-36/h3-12,14-17,24-25,27,33-34,48H,13,18H2,1-2H3
• InChIKey: ULGJDBSWGXKFAS-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 130.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.06
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4070281) is 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-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 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccc(-c6nc7ccccc7o6)cc5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)c1O.

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

The InChIKey is ULGJDBSWGXKFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30BrClFN3O7/c1-41-27(38(50)47(40(41)52)22-11-14-29(44)28(43)17-22)18-25-23(34(41)26-15-20(42)16-32(53-2)35(26)48)12-13-24-33(25)39(51)46(37(24)49)21-9-7-19(8-10-21)36-45-30-5-3-4-6-31(30)54-36/h3-12,14-17,24-25,27,33-34,48H,13,18H2,1-2H3.

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

2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 811.06 g/mol, XLogP of 8.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4070281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).