8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H28ClFN2O6S — CID 4258796

IUPAC8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)c(O)c1
InChIInChI=1S/C33H28ClFN2O6S/c1-33-23(30(40)37(32(33)42)16-5-10-25(35)24(34)12-16)14-22-19(28(33)20-7-6-17(43-2)13-26(20)38)8-9-21-27(22)31(41)36(29(21)39)15-18-4-3-11-44-18/h3-8,10-13,21-23,27-28,38H,9,14-15H2,1-2H3
InChIKeyASEKVIDBFCZLAW-UHFFFAOYSA-N
MW635.11 g/mol
LogP5.69
Rot. Bonds5

About 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4258796) has the molecular formula C33H28ClFN2O6S and a molecular weight of 635.11 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4258796
Molecular FormulaC33H28ClFN2O6S
Molecular Weight635.11 g/mol
Exact Mass634.13
IUPAC Name8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1ccc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)c(O)c1
InChIInChI=1S/C33H28ClFN2O6S/c1-33-23(30(40)37(32(33)42)16-5-10-25(35)24(34)12-16)14-22-19(28(33)20-7-6-17(43-2)13-26(20)38)8-9-21-27(22)31(41)36(29(21)39)15-18-4-3-11-44-18/h3-8,10-13,21-23,27-28,38H,9,14-15H2,1-2H3
InChIKeyASEKVIDBFCZLAW-UHFFFAOYSA-N
XLogP5.69
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.11
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[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

8-(3-chloro-4-fluorophenyl)-2-ethyl-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4621353
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3685751
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3595908
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-chlorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656212
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-ethyl-6-(2-hydroxy-5-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656657
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656207
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656223
8-(3-chloro-4-fluorophenyl)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3517561
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4655703
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5169403
8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3268090
2-benzyl-8-(3-chloro-4-fluorophenyl)-6-(5-chloro-2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3684934

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4258796) is 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)C32C)c(O)c1.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is ASEKVIDBFCZLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN2O6S/c1-33-23(30(40)37(32(33)42)16-5-10-25(35)24(34)12-16)14-22-19(28(33)20-7-6-17(43-2)13-26(20)38)8-9-21-27(22)31(41)36(29(21)39)15-18-4-3-11-44-18/h3-8,10-13,21-23,27-28,38H,9,14-15H2,1-2H3.
What are the key properties of 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 635.11 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-2-(thiophen-2-ylmethyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4258796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).