6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C29H21Cl2FN2O7 — CID 3447162

About 6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3447162) has the molecular formula C29H21Cl2FN2O7 and a molecular weight of 599.40 g/mol. Its IUPAC name is 6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3447162
• Molecular Formula: C29H21Cl2FN2O7
• Molecular Weight: 599.40 g/mol
• Exact Mass: 598.07
• IUPAC Name: 6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-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(c5ccc(F)cc5)C(=O)C4(Cl)C3C3=COc4ccc(O)cc4C3)C2C(=O)N1O
• InChI: InChI=1S/C29H21Cl2FN2O7/c30-28-11-20-18(6-7-19-22(20)25(37)34(40)24(19)36)23(14-9-13-10-17(35)5-8-21(13)41-12-14)29(28,31)27(39)33(26(28)38)16-3-1-15(32)2-4-16/h1-6,8,10,12,19-20,22-23,35,40H,7,9,11H2
• InChIKey: CIGPKOLQXJYOBZ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 124.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.40
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3447162) is 6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-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-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-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(c5ccc(F)cc5)C(=O)C4(Cl)C3C3=COc4ccc(O)cc4C3)C2C(=O)N1O.

What is the InChIKey of 6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is CIGPKOLQXJYOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2FN2O7/c30-28-11-20-18(6-7-19-22(20)25(37)34(40)24(19)36)23(14-9-13-10-17(35)5-8-21(13)41-12-14)29(28,31)27(39)33(26(28)38)16-3-1-15(32)2-4-16/h1-6,8,10,12,19-20,22-23,35,40H,7,9,11H2.

What are the key properties of 6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 599.40 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3447162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).