8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C31H28BrCl2N3O6 — CID 3343616

About 8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3343616) has the molecular formula C31H28BrCl2N3O6 and a molecular weight of 689.39 g/mol. Its IUPAC name is 8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-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-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3343616
• Molecular Formula: C31H28BrCl2N3O6
• Molecular Weight: 689.39 g/mol
• Exact Mass: 687.05
• IUPAC Name: 8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-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)C3c3cccc(O)c3)C2C(=O)N1c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C31H28BrCl2N3O6/c32-16-36-28(41)30(33)15-23-21(25(31(30,34)29(36)42)17-2-1-3-20(38)14-17)8-9-22-24(23)27(40)37(26(22)39)19-6-4-18(5-7-19)35-10-12-43-13-11-35/h1-8,14,22-25,38H,9-13,15-16H2
• InChIKey: KSDPIZKKVLLLOA-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.39
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-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-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3343616) is 8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-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-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-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-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-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)C3c3cccc(O)c3)C2C(=O)N1c1ccc(N2CCOCC2)cc1.

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

The InChIKey is KSDPIZKKVLLLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrCl2N3O6/c32-16-36-28(41)30(33)15-23-21(25(31(30,34)29(36)42)17-2-1-3-20(38)14-17)8-9-22-24(23)27(40)37(26(22)39)19-6-4-18(5-7-19)35-10-12-43-13-11-35/h1-8,14,22-25,38H,9-13,15-16H2.

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

8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 689.39 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(bromomethyl)-6a,9a-dichloro-6-(3-hydroxyphenyl)-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3343616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).