3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

C35H28BrClFN3O7 — CID 6648592

About 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid

3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (PubChem CID 6648592) has the molecular formula C35H28BrClFN3O7 and a molecular weight of 736.98 g/mol. Its IUPAC name is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• PubChem CID: 6648592
• Molecular Formula: C35H28BrClFN3O7
• Molecular Weight: 736.98 g/mol
• Exact Mass: 735.08
• IUPAC Name: 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
• SMILES: O=C(O)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]3c2cc(Br)ccc2O)C1=O
• InChI: InChI=1S/C35H28BrClFN3O7/c36-18-3-12-27(42)25(15-18)30-22-10-11-23-29(33(47)40(31(23)45)14-13-28(43)44)24(22)16-26-32(46)41(39-21-8-6-20(38)7-9-21)34(48)35(26,30)17-1-4-19(37)5-2-17/h1-10,12,15,23-24,26,29-30,39,42H,11,13-14,16H2,(H,43,44)/t23-,24+,26-,29-,30+,35+/m0/s1
• InChIKey: SEHHJDSLBHVOQZ-VXQPEUBXSA-N
• XLogP: 5.41
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.98
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
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 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The IUPAC name of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid (CID 6648592) is 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid.

What is the SMILES notation for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The canonical SMILES for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is O=C(O)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]3c2cc(Br)ccc2O)C1=O.

What is the InChIKey of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

The InChIKey is SEHHJDSLBHVOQZ-VXQPEUBXSA-N. The full InChI is InChI=1S/C35H28BrClFN3O7/c36-18-3-12-27(42)25(15-18)30-22-10-11-23-29(33(47)40(31(23)45)14-13-28(43)44)24(22)16-26-32(46)41(39-21-8-6-20(38)7-9-21)34(48)35(26,30)17-1-4-19(37)5-2-17/h1-10,12,15,23-24,26,29-30,39,42H,11,13-14,16H2,(H,43,44)/t23-,24+,26-,29-,30+,35+/m0/s1.

What are the key properties of 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid?

3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid has a molecular weight of 736.98 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid is sourced from PubChem (CID 6648592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).