(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C42H35Cl2FN4O6 — CID 6649584

About (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6649584) has the molecular formula C42H35Cl2FN4O6 and a molecular weight of 781.67 g/mol. Its IUPAC name is (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6649584
• Molecular Formula: C42H35Cl2FN4O6
• Molecular Weight: 781.67 g/mol
• Exact Mass: 780.19
• IUPAC Name: (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)[C@@H]43)[C@H](c3ccc(O)cc3Cl)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
• InChI: InChI=1S/C42H35Cl2FN4O6/c43-24-3-1-23(2-4-24)42-34(39(52)49(41(42)54)46-26-7-5-25(45)6-8-26)22-33-30(37(42)31-14-13-29(50)21-35(31)44)15-16-32-36(33)40(53)48(38(32)51)28-11-9-27(10-12-28)47-17-19-55-20-18-47/h1-15,21,32-34,36-37,46,50H,16-20,22H2/t32-,33+,34-,36-,37+,42+/m0/s1
• InChIKey: WUSCNGUZXHKAEG-DTUJJMPDSA-N
• XLogP: 6.86
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.67
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6649584) is (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)[C@@H]43)[C@H](c3ccc(O)cc3Cl)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1.

What is the InChIKey of (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is WUSCNGUZXHKAEG-DTUJJMPDSA-N. The full InChI is InChI=1S/C42H35Cl2FN4O6/c43-24-3-1-23(2-4-24)42-34(39(52)49(41(42)54)46-26-7-5-25(45)6-8-26)22-33-30(37(42)31-14-13-29(50)21-35(31)44)15-16-32-36(33)40(53)48(38(32)51)28-11-9-27(10-12-28)47-17-19-55-20-18-47/h1-15,21,32-34,36-37,46,50H,16-20,22H2/t32-,33+,34-,36-,37+,42+/m0/s1.

What are the key properties of (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 781.67 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6649584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).