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

C31H28Cl2FN3O6 — CID 3270770

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

6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3270770) has the molecular formula C31H28Cl2FN3O6 and a molecular weight of 628.48 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-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: 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3270770
• Molecular Formula: C31H28Cl2FN3O6
• Molecular Weight: 628.48 g/mol
• Exact Mass: 627.13
• IUPAC Name: 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C43)C(c3ccc(O)c(F)c3)C2(Cl)C1=O
• InChI: InChI=1S/C31H28Cl2FN3O6/c1-35-28(41)30(32)15-21-19(25(31(30,33)29(35)42)16-2-9-23(38)22(34)14-16)7-8-20-24(21)27(40)37(26(20)39)18-5-3-17(4-6-18)36-10-12-43-13-11-36/h2-7,9,14,20-21,24-25,38H,8,10-13,15H2,1H3
• InChIKey: IJWNZXZSOCAYNQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.48
LogP ≤ 5	3.56
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-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 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3270770) is 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-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 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-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 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)C43)C(c3ccc(O)c(F)c3)C2(Cl)C1=O.

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

The InChIKey is IJWNZXZSOCAYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2FN3O6/c1-35-28(41)30(32)15-21-19(25(31(30,33)29(35)42)16-2-9-23(38)22(34)14-16)7-8-20-24(21)27(40)37(26(20)39)18-5-3-17(4-6-18)36-10-12-43-13-11-36/h2-7,9,14,20-21,24-25,38H,8,10-13,15H2,1H3.

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

6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-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 628.48 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-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 3270770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).