(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C38H35ClFN3O7 — CID 6656006

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-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 6656006) has the molecular formula C38H35ClFN3O7 and a molecular weight of 700.16 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-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,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-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: 6656006
• Molecular Formula: C38H35ClFN3O7
• Molecular Weight: 700.16 g/mol
• Exact Mass: 699.21
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]23C)c1O
• InChI: InChI=1S/C38H35ClFN3O7/c1-38-27(35(46)43(37(38)48)22-10-13-29(40)28(39)18-22)19-26-23(32(38)25-4-3-5-30(49-2)33(25)44)11-12-24-31(26)36(47)42(34(24)45)21-8-6-20(7-9-21)41-14-16-50-17-15-41/h3-11,13,18,24,26-27,31-32,44H,12,14-17,19H2,1-2H3/t24-,26+,27-,31-,32+,38+/m0/s1
• InChIKey: PXLZYQYUPNNHMO-LYURIGNYSA-N
• XLogP: 5.47
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.16
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
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,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-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,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6656006) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-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,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-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,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(N6CCOCC6)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccc(F)c(Cl)c4)C(=O)[C@@]23C)c1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-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 PXLZYQYUPNNHMO-LYURIGNYSA-N. The full InChI is InChI=1S/C38H35ClFN3O7/c1-38-27(35(46)43(37(38)48)22-10-13-29(40)28(39)18-22)19-26-23(32(38)25-4-3-5-30(49-2)33(25)44)11-12-24-31(26)36(47)42(34(24)45)21-8-6-20(7-9-21)41-14-16-50-17-15-41/h3-11,13,18,24,26-27,31-32,44H,12,14-17,19H2,1-2H3/t24-,26+,27-,31-,32+,38+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-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 700.16 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2-hydroxy-3-methoxyphenyl)-6a-methyl-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 6656006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).