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

C40H39ClFN3O7 — CID 6649940

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(Nc3ccc(F)cc3)C(=O)[C@@]12c1ccc(Cl)cc1
InChIInChI=1S/C40H39ClFN3O7/c1-51-31-18-26(46)19-32(52-2)34(31)35-27-16-17-28-33(38(49)44(36(28)47)25-6-4-3-5-7-25)29(27)20-30-37(48)45(43-24-14-12-23(42)13-15-24)39(50)40(30,35)21-8-10-22(41)11-9-21/h8-16,18-19,25,28-30,33,35,43,46H,3-7,17,20H2,1-2H3/t28-,29+,30-,33-,35+,40+/m0/s1
InChIKeyPAWRHHBNLZBMQW-GQQRSHSLSA-N
MW728.22 g/mol
LogP6.52
Rot. Bonds7

About (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6649940) has the molecular formula C40H39ClFN3O7 and a molecular weight of 728.22 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6649940
Molecular FormulaC40H39ClFN3O7
Molecular Weight728.22 g/mol
Exact Mass727.25
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(Nc3ccc(F)cc3)C(=O)[C@@]12c1ccc(Cl)cc1
InChIInChI=1S/C40H39ClFN3O7/c1-51-31-18-26(46)19-32(52-2)34(31)35-27-16-17-28-33(38(49)44(36(28)47)25-6-4-3-5-7-25)29(27)20-30-37(48)45(43-24-14-12-23(42)13-15-24)39(50)40(30,35)21-8-10-22(41)11-9-21/h8-16,18-19,25,28-30,33,35,43,46H,3-7,17,20H2,1-2H3/t28-,29+,30-,33-,35+,40+/m0/s1
InChIKeyPAWRHHBNLZBMQW-GQQRSHSLSA-N
XLogP6.52
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.22
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648268
6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4259200
2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4142566
6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3634523
6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3294632
6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4225731
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649950
6-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4189147
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 5173759
2-(1-benzylpiperidin-4-yl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4084762
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3305189
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6649940) is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(O)cc(OC)c1[C@H]1C2=CC[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@@H]2C[C@H]2C(=O)N(Nc3ccc(F)cc3)C(=O)[C@@]12c1ccc(Cl)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is PAWRHHBNLZBMQW-GQQRSHSLSA-N. The full InChI is InChI=1S/C40H39ClFN3O7/c1-51-31-18-26(46)19-32(52-2)34(31)35-27-16-17-28-33(38(49)44(36(28)47)25-6-4-3-5-7-25)29(27)20-30-37(48)45(43-24-14-12-23(42)13-15-24)39(50)40(30,35)21-8-10-22(41)11-9-21/h8-16,18-19,25,28-30,33,35,43,46H,3-7,17,20H2,1-2H3/t28-,29+,30-,33-,35+,40+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-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-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 728.22 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-cyclohexyl-8-(4-fluoroanilino)-6-(4-hydroxy-2,6-dimethoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6649940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).