(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H25Cl2FN2O5 — CID 6644385

About (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6644385) has the molecular formula C33H25Cl2FN2O5 and a molecular weight of 619.48 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6644385
• Molecular Formula: C33H25Cl2FN2O5
• Molecular Weight: 619.48 g/mol
• Exact Mass: 618.11
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]2(Cl)[C@H]3c2cccc(O)c2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C33H25Cl2FN2O5/c34-32-16-25-23(13-14-24-26(25)29(41)37(28(24)40)17-18-5-2-1-3-6-18)27(19-7-4-8-22(39)15-19)33(32,35)31(43)38(30(32)42)21-11-9-20(36)10-12-21/h1-13,15,24-27,39H,14,16-17H2/t24-,25+,26-,27-,32+,33-/m0/s1
• InChIKey: QCTVHLAIYIQJET-NQTDQUNXSA-N
• XLogP: 5.29
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.48
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6644385) is (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]2(Cl)[C@H]3c2cccc(O)c2)C(=O)N1Cc1ccccc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is QCTVHLAIYIQJET-NQTDQUNXSA-N. The full InChI is InChI=1S/C33H25Cl2FN2O5/c34-32-16-25-23(13-14-24-26(25)29(41)37(28(24)40)17-18-5-2-1-3-6-18)27(19-7-4-8-22(39)15-19)33(32,35)31(43)38(30(32)42)21-11-9-20(36)10-12-21/h1-13,15,24-27,39H,14,16-17H2/t24-,25+,26-,27-,32+,33-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 619.48 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(3-hydroxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6644385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).