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

C22H18Cl2FN3O6 — CID 5067775

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

6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 5067775) has the molecular formula C22H18Cl2FN3O6 and a molecular weight of 510.31 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 5067775
• Molecular Formula: C22H18Cl2FN3O6
• Molecular Weight: 510.31 g/mol
• Exact Mass: 509.06
• IUPAC Name: 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(C(N)=O)C(=O)C43)C(c3cccc(F)c3O)C2(Cl)C1=O
• InChI: InChI=1S/C22H18Cl2FN3O6/c1-27-18(32)21(23)7-11-8(5-6-9-13(11)17(31)28(16(9)30)20(26)34)14(22(21,24)19(27)33)10-3-2-4-12(25)15(10)29/h2-5,9,11,13-14,29H,6-7H2,1H3,(H2,26,34)
• InChIKey: ISICRPSOHAHHDB-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 138.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.31
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide?

The IUPAC name of 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide (CID 5067775) is 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide.

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

The canonical SMILES for 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is CN1C(=O)C2(Cl)CC3C(=CCC4C(=O)N(C(N)=O)C(=O)C43)C(c3cccc(F)c3O)C2(Cl)C1=O.

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

The InChIKey is ISICRPSOHAHHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O6/c1-27-18(32)21(23)7-11-8(5-6-9-13(11)17(31)28(16(9)30)20(26)34)14(22(21,24)19(27)33)10-3-2-4-12(25)15(10)29/h2-5,9,11,13-14,29H,6-7H2,1H3,(H2,26,34).

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

6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 510.31 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 5067775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).