8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C42H31Cl2F3N4O6 — CID 3427311

About 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3427311) has the molecular formula C42H31Cl2F3N4O6 and a molecular weight of 815.63 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3427311
• Molecular Formula: C42H31Cl2F3N4O6
• Molecular Weight: 815.63 g/mol
• Exact Mass: 814.16
• IUPAC Name: 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3C3=COc4ccc(O)cc4C3)C2C1=O
• InChI: InChI=1S/C42H31Cl2F3N4O6/c1-49(36-31(44)13-15-33(48-36)42(45,46)47)51-37(53)28-12-11-27-29(34(28)39(51)55)19-30-38(54)50(25-9-5-8-24(43)18-25)40(56)41(30,23-6-3-2-4-7-23)35(27)22-16-21-17-26(52)10-14-32(21)57-20-22/h2-11,13-15,17-18,20,28-30,34-35,52H,12,16,19H2,1H3
• InChIKey: ZOVCEFQVJDZEHJ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 120.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.63
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
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 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3427311) is 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-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-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3C3=COc4ccc(O)cc4C3)C2C1=O.

What is the InChIKey of 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is ZOVCEFQVJDZEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31Cl2F3N4O6/c1-49(36-31(44)13-15-33(48-36)42(45,46)47)51-37(53)28-12-11-27-29(34(28)39(51)55)19-30-38(54)50(25-9-5-8-24(43)18-25)40(56)41(30,23-6-3-2-4-7-23)35(27)22-16-21-17-26(52)10-14-32(21)57-20-22/h2-11,13-15,17-18,20,28-30,34-35,52H,12,16,19H2,1H3.

What are the key properties of 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 815.63 g/mol, XLogP of 7.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(6-hydroxy-4H-chromen-3-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3427311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).