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

C42H37ClFN3O7 — CID 6650874

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

6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 6650874) has the molecular formula C42H37ClFN3O7 and a molecular weight of 750.22 g/mol. Its IUPAC name is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• PubChem CID: 6650874
• Molecular Formula: C42H37ClFN3O7
• Molecular Weight: 750.22 g/mol
• Exact Mass: 749.23
• IUPAC Name: 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=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)ccc3ccccc23)C1=O
• InChI: InChI=1S/C42H37ClFN3O7/c43-25-12-10-24(11-13-25)42-32(39(52)47(41(42)54)45-27-16-14-26(44)15-17-27)22-31-29(37(42)36-28-7-4-3-6-23(28)9-20-33(36)48)18-19-30-35(31)40(53)46(38(30)51)21-5-1-2-8-34(49)50/h3-4,6-7,9-18,20,30-32,35,37,45,48H,1-2,5,8,19,21-22H2,(H,49,50)/t30-,31+,32-,35-,37+,42+/m0/s1
• InChIKey: RLDOQKHPYQJIKY-KPDBGDARSA-N
• XLogP: 6.97
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.22
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?

The IUPAC name of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 6650874) is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

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

The canonical SMILES for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is O=C(O)CCCCCN1C(=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)ccc3ccccc23)C1=O.

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

The InChIKey is RLDOQKHPYQJIKY-KPDBGDARSA-N. The full InChI is InChI=1S/C42H37ClFN3O7/c43-25-12-10-24(11-13-25)42-32(39(52)47(41(42)54)45-27-16-14-26(44)15-17-27)22-31-29(37(42)36-28-7-4-3-6-23(28)9-20-33(36)48)18-19-30-35(31)40(53)46(38(30)51)21-5-1-2-8-34(49)50/h3-4,6-7,9-18,20,30-32,35,37,45,48H,1-2,5,8,19,21-22H2,(H,49,50)/t30-,31+,32-,35-,37+,42+/m0/s1.

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

6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 750.22 g/mol, XLogP of 6.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 6650874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).