(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C47H37ClFN3O7 — CID 6649114

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6649114) has the molecular formula C47H37ClFN3O7 and a molecular weight of 810.28 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6649114
• Molecular Formula: C47H37ClFN3O7
• Molecular Weight: 810.28 g/mol
• Exact Mass: 809.23
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ccc(F)cc5)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@H]4c3ccc(OCc4ccccc4)cc3O)C2=O)cc1
• InChI: InChI=1S/C47H37ClFN3O7/c1-26(53)28-7-17-33(18-8-28)51-43(55)37-22-21-35-38(41(37)45(51)57)24-39-44(56)52(50-32-15-13-31(49)14-16-32)46(58)47(39,29-9-11-30(48)12-10-29)42(35)36-20-19-34(23-40(36)54)59-25-27-5-3-2-4-6-27/h2-21,23,37-39,41-42,50,54H,22,24-25H2,1H3/t37-,38+,39-,41-,42+,47+/m0/s1
• InChIKey: DHAJOXZVMUDOOW-IOVMWMPQSA-N
• XLogP: 8.16
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.28
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6649114) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-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,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ccc(F)cc5)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@H]4c3ccc(OCc4ccccc4)cc3O)C2=O)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is DHAJOXZVMUDOOW-IOVMWMPQSA-N. The full InChI is InChI=1S/C47H37ClFN3O7/c1-26(53)28-7-17-33(18-8-28)51-43(55)37-22-21-35-38(41(37)45(51)57)24-39-44(56)52(50-32-15-13-31(49)14-16-32)46(58)47(39,29-9-11-30(48)12-10-29)42(35)36-20-19-34(23-40(36)54)59-25-27-5-3-2-4-6-27/h2-21,23,37-39,41-42,50,54H,22,24-25H2,1H3/t37-,38+,39-,41-,42+,47+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 810.28 g/mol, XLogP of 8.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6649114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).