(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

C27H20Cl2FIN2O5 — CID 6642230

IUPAC(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
SMILESCN1C(=O)[C@]2(Cl)C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(I)cc5)C(=O)[C@@H]43)[C@H](c3cccc(F)c3O)[C@]2(Cl)C1=O
InChIInChI=1S/C27H20Cl2FIN2O5/c1-32-24(37)26(28)11-17-14(20(27(26,29)25(32)38)16-3-2-4-18(30)21(16)34)9-10-15-19(17)23(36)33(22(15)35)13-7-5-12(31)6-8-13/h2-9,15,17,19-20,34H,10-11H2,1H3/t15-,17+,19-,20+,26+,27-/m0/s1
InChIKeyRDUSXCCFLJRFSH-BOWBOMJKSA-N
MW669.27 g/mol
LogP4.33
Rot. Bonds2

About (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

(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 (PubChem CID 6642230) has the molecular formula C27H20Cl2FIN2O5 and a molecular weight of 669.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6642230
Molecular FormulaC27H20Cl2FIN2O5
Molecular Weight669.27 g/mol
Exact Mass667.98
IUPAC Name(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
SMILESCN1C(=O)[C@]2(Cl)C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(I)cc5)C(=O)[C@@H]43)[C@H](c3cccc(F)c3O)[C@]2(Cl)C1=O
InChIInChI=1S/C27H20Cl2FIN2O5/c1-32-24(37)26(28)11-17-14(20(27(26,29)25(32)38)16-3-2-4-18(30)21(16)34)9-10-15-19(17)23(36)33(22(15)35)13-7-5-12(31)6-8-13/h2-9,15,17,19-20,34H,10-11H2,1H3/t15-,17+,19-,20+,26+,27-/m0/s1
InChIKeyRDUSXCCFLJRFSH-BOWBOMJKSA-N
XLogP4.33
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.27
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (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 with MolForge

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Related Compounds

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
6a,9a-dichloro-6-(4-hydroxyphenyl)-2-(4-iodophenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5162509
6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3253404
6a,9a-dichloro-6-(2-hydroxy-3-methylphenyl)-2-(4-iodophenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4287455
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
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)-6a,9a-dichloro-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-iodophenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647246
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-(4-chlorophenyl)-6-(3-fluoro-2-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642190
(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
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
6a,9a-dichloro-2-(4-ethenylphenyl)-6-(2-hydroxy-3-prop-2-enylphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5044839
2-(4-benzoylphenyl)-6a,9a-dichloro-6-(2-hydroxyphenyl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3337983

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@]2(Cl)C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(I)cc5)C(=O)[C@@H]43)[C@H](c3cccc(F)c3O)[C@]2(Cl)C1=O.
What is the InChIKey of (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?
The InChIKey is RDUSXCCFLJRFSH-BOWBOMJKSA-N. The full InChI is InChI=1S/C27H20Cl2FIN2O5/c1-32-24(37)26(28)11-17-14(20(27(26,29)25(32)38)16-3-2-4-18(30)21(16)34)9-10-15-19(17)23(36)33(22(15)35)13-7-5-12(31)6-8-13/h2-9,15,17,19-20,34H,10-11H2,1H3/t15-,17+,19-,20+,26+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 669.27 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6642230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).