(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C39H28BrCl2F3N4O6 — CID 6649829

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-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-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6649829) has the molecular formula C39H28BrCl2F3N4O6 and a molecular weight of 856.48 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-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-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6649829
• Molecular Formula: C39H28BrCl2F3N4O6
• Molecular Weight: 856.48 g/mol
• Exact Mass: 854.05
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(Nc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@]12c1ccc(Cl)cc1
• InChI: InChI=1S/C39H28BrCl2F3N4O6/c1-55-30-15-23(50)10-11-25(30)32-24-12-13-26-31(36(53)48(34(26)51)22-8-4-20(40)5-9-22)27(24)16-28-35(52)49(37(54)38(28,32)18-2-6-21(41)7-3-18)47-33-29(42)14-19(17-46-33)39(43,44)45/h2-12,14-15,17,26-28,31-32,50H,13,16H2,1H3,(H,46,47)/t26-,27+,28-,31-,32+,38+/m0/s1
• InChIKey: OFKUNSBWGMBWBT-AARGSGFCSA-N
• XLogP: 8.07
• TPSA: 129.14 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	856.48
LogP ≤ 5	8.07
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-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-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-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6649829) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-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-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-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-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)ccc1[C@H]1C2=CC[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(Nc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@]12c1ccc(Cl)cc1.

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

The InChIKey is OFKUNSBWGMBWBT-AARGSGFCSA-N. The full InChI is InChI=1S/C39H28BrCl2F3N4O6/c1-55-30-15-23(50)10-11-25(30)32-24-12-13-26-31(36(53)48(34(26)51)22-8-4-20(40)5-9-22)27(24)16-28-35(52)49(37(54)38(28,32)18-2-6-21(41)7-3-18)47-33-29(42)14-19(17-46-33)39(43,44)45/h2-12,14-15,17,26-28,31-32,50H,13,16H2,1H3,(H,46,47)/t26-,27+,28-,31-,32+,38+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-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-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 856.48 g/mol, XLogP of 8.07, 6 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-bromophenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-2-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6649829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).