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

C30H26Cl2FIN2O6 — CID 4073462

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

6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4073462) has the molecular formula C30H26Cl2FIN2O6 and a molecular weight of 727.35 g/mol. Its IUPAC name is 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-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)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4073462
• Molecular Formula: C30H26Cl2FIN2O6
• Molecular Weight: 727.35 g/mol
• Exact Mass: 726.02
• IUPAC Name: 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3cc(I)c(O)c(OC)c3)C2C1=O
• InChI: InChI=1S/C30H26Cl2FIN2O6/c1-3-10-35-25(38)18-9-8-17-19(22(18)26(35)39)13-29(31)27(40)36(16-6-4-15(33)5-7-16)28(41)30(29,32)23(17)14-11-20(34)24(37)21(12-14)42-2/h4-8,11-12,18-19,22-23,37H,3,9-10,13H2,1-2H3
• InChIKey: KGKZFNXOKXFJQN-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.35
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-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)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4073462) is 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-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)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-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)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(c5ccc(F)cc5)C(=O)C4(Cl)C3c3cc(I)c(O)c(OC)c3)C2C1=O.

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

The InChIKey is KGKZFNXOKXFJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2FIN2O6/c1-3-10-35-25(38)18-9-8-17-19(22(18)26(35)39)13-29(31)27(40)36(16-6-4-15(33)5-7-16)28(41)30(29,32)23(17)14-11-20(34)24(37)21(12-14)42-2/h4-8,11-12,18-19,22-23,37H,3,9-10,13H2,1-2H3.

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

6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 727.35 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-propyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4073462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).