2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C38H27Cl2F2N3O5 — CID 4218988

IUPAC2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC3C(=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C43)C(c3ccc(O)c(F)c3)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
InChIInChI=1S/C38H27Cl2F2N3O5/c39-21-4-2-20(3-5-21)38-29(35(48)45(37(38)50)43-24-10-8-23(41)9-11-24)18-28-26(33(38)19-1-16-31(46)30(42)17-19)14-15-27-32(28)36(49)44(34(27)47)25-12-6-22(40)7-13-25/h1-14,16-17,27-29,32-33,43,46H,15,18H2
InChIKeyZSQGSRVBIVFJFY-UHFFFAOYSA-N
MW714.55 g/mol
LogP7.17
Rot. Bonds5

About 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4218988) has the molecular formula C38H27Cl2F2N3O5 and a molecular weight of 714.55 g/mol. Its IUPAC name is 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4218988
Molecular FormulaC38H27Cl2F2N3O5
Molecular Weight714.55 g/mol
Exact Mass713.13
IUPAC Name2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC3C(=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C43)C(c3ccc(O)c(F)c3)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
InChIInChI=1S/C38H27Cl2F2N3O5/c39-21-4-2-20(3-5-21)38-29(35(48)45(37(38)50)43-24-10-8-23(41)9-11-24)18-28-26(33(38)19-1-16-31(46)30(42)17-19)14-15-27-32(28)36(49)44(34(27)47)25-12-6-22(40)7-13-25/h1-14,16-17,27-29,32-33,43,46H,15,18H2
InChIKeyZSQGSRVBIVFJFY-UHFFFAOYSA-N
XLogP7.17
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.55
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-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

(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649481
2,6a-bis(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5009609
(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-methylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649637
(3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648118
6-(5-bromo-2-hydroxyphenyl)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4168298
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6649503
2-(4-bromophenyl)-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3515660
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649259
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3566187
6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5009608
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-methylphenyl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5219666
(3aS,6S,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649409

Frequently Asked Questions

What is the IUPAC name of 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4218988) is 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC3C(=CCC4C(=O)N(c5ccc(Cl)cc5)C(=O)C43)C(c3ccc(O)c(F)c3)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1.
What is the InChIKey of 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is ZSQGSRVBIVFJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27Cl2F2N3O5/c39-21-4-2-20(3-5-21)38-29(35(48)45(37(38)50)43-24-10-8-23(41)9-11-24)18-28-26(33(38)19-1-16-31(46)30(42)17-19)14-15-27-32(28)36(49)44(34(27)47)25-12-6-22(40)7-13-25/h1-14,16-17,27-29,32-33,43,46H,15,18H2.
What are the key properties of 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 714.55 g/mol, XLogP of 7.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4218988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).