(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H27Cl2FN2O6 — CID 6645453

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@@]3(Cl)C(=O)N(c5ccc(F)cc5)C(=O)[C@@]3(Cl)[C@H]4c3ccc(O)cc3OC)C2=O)cc1
InChIInChI=1S/C35H27Cl2FN2O6/c1-3-18-4-8-20(9-5-18)39-30(42)25-15-14-23-26(28(25)31(39)43)17-34(36)32(44)40(21-10-6-19(38)7-11-21)33(45)35(34,37)29(23)24-13-12-22(41)16-27(24)46-2/h3-14,16,25-26,28-29,41H,1,15,17H2,2H3/t25-,26+,28-,29+,34+,35-/m0/s1
InChIKeyRDGBPUOMYGVXAS-UBPDDUEXSA-N
MW661.51 g/mol
LogP5.95
Rot. Bonds5

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-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-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6645453) has the molecular formula C35H27Cl2FN2O6 and a molecular weight of 661.51 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-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-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6645453
Molecular FormulaC35H27Cl2FN2O6
Molecular Weight661.51 g/mol
Exact Mass660.12
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@@]3(Cl)C(=O)N(c5ccc(F)cc5)C(=O)[C@@]3(Cl)[C@H]4c3ccc(O)cc3OC)C2=O)cc1
InChIInChI=1S/C35H27Cl2FN2O6/c1-3-18-4-8-20(9-5-18)39-30(42)25-15-14-23-26(28(25)31(39)43)17-34(36)32(44)40(21-10-6-19(38)7-11-21)33(45)35(34,37)29(23)24-13-12-22(41)16-27(24)46-2/h3-14,16,25-26,28-29,41H,1,15,17H2,2H3/t25-,26+,28-,29+,34+,35-/m0/s1
InChIKeyRDGBPUOMYGVXAS-UBPDDUEXSA-N
XLogP5.95
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.51
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644997
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-2-(4-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645470
2-(4-benzoylphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4118552
6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4224939
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
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a,9a-dichloro-6-(4-hydroxy-2-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645504
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-chlorophenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645762
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645763
6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-8-(4-fluorophenyl)-2-(4-iodophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3639580
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645915
6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-phenyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5061859
6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4121586

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-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-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6645453) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-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-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-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-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@@]3(Cl)C(=O)N(c5ccc(F)cc5)C(=O)[C@@]3(Cl)[C@H]4c3ccc(O)cc3OC)C2=O)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is RDGBPUOMYGVXAS-UBPDDUEXSA-N. The full InChI is InChI=1S/C35H27Cl2FN2O6/c1-3-18-4-8-20(9-5-18)39-30(42)25-15-14-23-26(28(25)31(39)43)17-34(36)32(44)40(21-10-6-19(38)7-11-21)33(45)35(34,37)29(23)24-13-12-22(41)16-27(24)46-2/h3-14,16,25-26,28-29,41H,1,15,17H2,2H3/t25-,26+,28-,29+,34+,35-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-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-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 661.51 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-(4-ethenylphenyl)-8-(4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6645453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).