6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide

C28H18Cl2F5N3O7 — CID 5107384

About 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide

6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 5107384) has the molecular formula C28H18Cl2F5N3O7 and a molecular weight of 674.36 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 5107384
• Molecular Formula: C28H18Cl2F5N3O7
• Molecular Weight: 674.36 g/mol
• Exact Mass: 673.04
• IUPAC Name: 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: COc1cccc(O)c1C1C2=CCC3C(=O)N(C(N)=O)C(=O)C3C2CC2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C12Cl
• InChI: InChI=1S/C28H18Cl2F5N3O7/c1-45-12-4-2-3-11(39)14(12)15-8-5-6-9-13(23(41)38(22(9)40)26(36)44)10(8)7-27(29)24(42)37(25(43)28(15,27)30)21-19(34)17(32)16(31)18(33)20(21)35/h2-5,9-10,13,15,39H,6-7H2,1H3,(H2,36,44)
• InChIKey: TZCZTHVIYIDVMU-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 147.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.36
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The IUPAC name of 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (CID 5107384) is 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

What is the SMILES notation for 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The canonical SMILES for 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is COc1cccc(O)c1C1C2=CCC3C(=O)N(C(N)=O)C(=O)C3C2CC2(Cl)C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C12Cl.

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

The InChIKey is TZCZTHVIYIDVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2F5N3O7/c1-45-12-4-2-3-11(39)14(12)15-8-5-6-9-13(23(41)38(22(9)40)26(36)44)10(8)7-27(29)24(42)37(25(43)28(15,27)30)21-19(34)17(32)16(31)18(33)20(21)35/h2-5,9-10,13,15,39H,6-7H2,1H3,(H2,36,44).

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

6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 674.36 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(2-hydroxy-6-methoxyphenyl)-1,3,7,9-tetraoxo-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 5107384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).