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

C44H35ClFN3O6 — CID 6650935

About (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6650935) has the molecular formula C44H35ClFN3O6 and a molecular weight of 756.23 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6650935
• Molecular Formula: C44H35ClFN3O6
• Molecular Weight: 756.23 g/mol
• Exact Mass: 755.22
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1[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]3c2ccc3ccccc3c2O)C(=O)N1CCc1ccc(O)cc1
• InChI: InChI=1S/C44H35ClFN3O6/c45-27-10-8-26(9-11-27)44-36(41(53)49(43(44)55)47-29-14-12-28(46)13-15-29)23-35-32(38(44)34-18-7-25-3-1-2-4-31(25)39(34)51)19-20-33-37(35)42(54)48(40(33)52)22-21-24-5-16-30(50)17-6-24/h1-19,33,35-38,47,50-51H,20-23H2/t33-,35+,36-,37-,38+,44+/m0/s1
• InChIKey: JSFANOSNLBQNOR-DKLURSEVSA-N
• XLogP: 7.27
• TPSA: 127.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.23
LogP ≤ 5	7.27
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 (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6650935) is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[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]3c2ccc3ccccc3c2O)C(=O)N1CCc1ccc(O)cc1.

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

The InChIKey is JSFANOSNLBQNOR-DKLURSEVSA-N. The full InChI is InChI=1S/C44H35ClFN3O6/c45-27-10-8-26(9-11-27)44-36(41(53)49(43(44)55)47-29-14-12-28(46)13-15-29)23-35-32(38(44)34-18-7-25-3-1-2-4-31(25)39(34)51)19-20-33-37(35)42(54)48(40(33)52)22-21-24-5-16-30(50)17-6-24/h1-19,33,35-38,47,50-51H,20-23H2/t33-,35+,36-,37-,38+,44+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-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)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 756.23 g/mol, XLogP of 7.27, 7 rotatable bonds, 3 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)-8-(4-fluoroanilino)-6-(1-hydroxynaphthalen-2-yl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6650935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).