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

C22H19Cl2FN2O5 — CID 4580949

IUPAC6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(C)C(=O)C4(Cl)C3c3cccc(F)c3O)C2C1=O
InChIInChI=1S/C22H19Cl2FN2O5/c1-26-17(29)10-7-6-9-12(14(10)18(26)30)8-21(23)19(31)27(2)20(32)22(21,24)15(9)11-4-3-5-13(25)16(11)28/h3-6,10,12,14-15,28H,7-8H2,1-2H3
InChIKeyPLTALLWRTQNUEQ-UHFFFAOYSA-N
MW481.31 g/mol
LogP2.15
Rot. Bonds1

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

6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4580949) has the molecular formula C22H19Cl2FN2O5 and a molecular weight of 481.31 g/mol. Its IUPAC name is 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4580949
Molecular FormulaC22H19Cl2FN2O5
Molecular Weight481.31 g/mol
Exact Mass480.07
IUPAC Name6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(C)C(=O)C4(Cl)C3c3cccc(F)c3O)C2C1=O
InChIInChI=1S/C22H19Cl2FN2O5/c1-26-17(29)10-7-6-9-12(14(10)18(26)30)8-21(23)19(31)27(2)20(32)22(21,24)15(9)11-4-3-5-13(25)16(11)28/h3-6,10,12,14-15,28H,7-8H2,1-2H3
InChIKeyPLTALLWRTQNUEQ-UHFFFAOYSA-N
XLogP2.15
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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

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Related Compounds

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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642178
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642242
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642230
4-[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]isoindol-2-yl]butanoic acid
CID 3487580
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642369
6a,9a-dichloro-2-ethyl-6-(3-fluoro-2-hydroxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3526357
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647650
3-[6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4548039
6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4205921
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642371
6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 4149232

Frequently Asked Questions

What is the IUPAC name of 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-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-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4580949) is 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-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-2-hydroxyphenyl)-2,8-dimethyl-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-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)C2CC=C3C(CC4(Cl)C(=O)N(C)C(=O)C4(Cl)C3c3cccc(F)c3O)C2C1=O.
What is the InChIKey of 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is PLTALLWRTQNUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O5/c1-26-17(29)10-7-6-9-12(14(10)18(26)30)8-21(23)19(31)27(2)20(32)22(21,24)15(9)11-4-3-5-13(25)16(11)28/h3-6,10,12,14-15,28H,7-8H2,1-2H3.
What are the key properties of 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 481.31 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2,8-dimethyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4580949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).