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

C35H31ClFN3O6 — CID 6649171

About (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-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)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6649171) has the molecular formula C35H31ClFN3O6 and a molecular weight of 644.10 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-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)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6649171
• Molecular Formula: C35H31ClFN3O6
• Molecular Weight: 644.10 g/mol
• Exact Mass: 643.19
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]2(c2ccc(Cl)cc2)[C@H]3c2c(O)cccc2OC)C1=O
• InChI: InChI=1S/C35H31ClFN3O6/c1-3-39-31(42)23-16-15-22-24(28(23)33(39)44)17-25-32(43)40(38-21-13-11-20(37)12-14-21)34(45)35(25,18-7-9-19(36)10-8-18)30(22)29-26(41)5-4-6-27(29)46-2/h4-15,23-25,28,30,38,41H,3,16-17H2,1-2H3/t23-,24+,25-,28-,30+,35+/m0/s1
• InChIKey: SWXSDVYLGZXPQI-PZRMFNBNSA-N
• XLogP: 5.20
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.10
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-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)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6649171) is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-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)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-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)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]2(c2ccc(Cl)cc2)[C@H]3c2c(O)cccc2OC)C1=O.

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

The InChIKey is SWXSDVYLGZXPQI-PZRMFNBNSA-N. The full InChI is InChI=1S/C35H31ClFN3O6/c1-3-39-31(42)23-16-15-22-24(28(23)33(39)44)17-25-32(43)40(38-21-13-11-20(37)12-14-21)34(45)35(25,18-7-9-19(36)10-8-18)30(22)29-26(41)5-4-6-27(29)46-2/h4-15,23-25,28,30,38,41H,3,16-17H2,1-2H3/t23-,24+,25-,28-,30+,35+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-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)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 644.10 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-ethyl-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6649171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).