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

C27H20Cl2FN3O7 — CID 4219070

About 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(3-nitrophenyl)-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-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4219070) has the molecular formula C27H20Cl2FN3O7 and a molecular weight of 588.38 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(3-nitrophenyl)-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-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4219070
• Molecular Formula: C27H20Cl2FN3O7
• Molecular Weight: 588.38 g/mol
• Exact Mass: 587.07
• IUPAC Name: 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(3-nitrophenyl)-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(c5cccc([N+](=O)[O-])c5)C(=O)C43)C(c3ccc(O)c(F)c3)C2(Cl)C1=O
• InChI: InChI=1S/C27H20Cl2FN3O7/c1-31-24(37)26(28)11-17-15(21(27(26,29)25(31)38)12-5-8-19(34)18(30)9-12)6-7-16-20(17)23(36)32(22(16)35)13-3-2-4-14(10-13)33(39)40/h2-6,8-10,16-17,20-21,34H,7,11H2,1H3
• InChIKey: IMORRFKESJEFBZ-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 138.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.38
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)-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-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4219070) is 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(3-nitrophenyl)-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-(3-nitrophenyl)-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-(3-nitrophenyl)-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(c5cccc([N+](=O)[O-])c5)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-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is IMORRFKESJEFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2FN3O7/c1-31-24(37)26(28)11-17-15(21(27(26,29)25(31)38)12-5-8-19(34)18(30)9-12)6-7-16-20(17)23(36)32(22(16)35)13-3-2-4-14(10-13)33(39)40/h2-6,8-10,16-17,20-21,34H,7,11H2,1H3.

What are the key properties of 6a,9a-dichloro-6-(3-fluoro-4-hydroxyphenyl)-8-methyl-2-(3-nitrophenyl)-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-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 588.38 g/mol, XLogP of 3.63, 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-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4219070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).