8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C28H26BrCl2F3N2O6 — CID 4564670

About 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4564670) has the molecular formula C28H26BrCl2F3N2O6 and a molecular weight of 694.33 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4564670
• Molecular Formula: C28H26BrCl2F3N2O6
• Molecular Weight: 694.33 g/mol
• Exact Mass: 692.03
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1C1CCCCC1
• InChI: InChI=1S/C28H26BrCl2F3N2O6/c29-12-35-24(40)26(30)11-18-15(7-8-16-20(18)23(39)36(22(16)38)13-4-2-1-3-5-13)21(27(26,31)25(35)41)17-10-14(6-9-19(17)37)42-28(32,33)34/h6-7,9-10,13,16,18,20-21,37H,1-5,8,11-12H2
• InChIKey: AMSVHHNCXQLDLT-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.33
LogP ≤ 5	5.33
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4564670) is 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC=C3C(CC4(Cl)C(=O)N(CBr)C(=O)C4(Cl)C3c3cc(OC(F)(F)F)ccc3O)C2C(=O)N1C1CCCCC1.

What is the InChIKey of 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is AMSVHHNCXQLDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrCl2F3N2O6/c29-12-35-24(40)26(30)11-18-15(7-8-16-20(18)23(39)36(22(16)38)13-4-2-1-3-5-13)21(27(26,31)25(35)41)17-10-14(6-9-19(17)37)42-28(32,33)34/h6-7,9-10,13,16,18,20-21,37H,1-5,8,11-12H2.

What are the key properties of 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 694.33 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4564670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).