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

C41H30ClF4N3O6 — CID 6648949

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ccc(F)cc5)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@H]4c3cc(OC(F)(F)F)ccc3O)C2=O)cc1
InChIInChI=1S/C41H30ClF4N3O6/c1-2-21-3-13-26(14-4-21)48-36(51)29-17-16-28-30(34(29)38(48)53)20-32-37(52)49(47-25-11-9-24(43)10-12-25)39(54)40(32,22-5-7-23(42)8-6-22)35(28)31-19-27(15-18-33(31)50)55-41(44,45)46/h2-16,18-19,29-30,32,34-35,47,50H,1,17,20H2/t29-,30+,32-,34-,35+,40+/m0/s1
InChIKeyCUCYHOHEVWSCIS-HZQNXAJXSA-N
MW772.15 g/mol
LogP7.92
Rot. Bonds7

About (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6648949) has the molecular formula C41H30ClF4N3O6 and a molecular weight of 772.15 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6648949
Molecular FormulaC41H30ClF4N3O6
Molecular Weight772.15 g/mol
Exact Mass771.18
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ccc(F)cc5)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@H]4c3cc(OC(F)(F)F)ccc3O)C2=O)cc1
InChIInChI=1S/C41H30ClF4N3O6/c1-2-21-3-13-26(14-4-21)48-36(51)29-17-16-28-30(34(29)38(48)53)20-32-37(52)49(47-25-11-9-24(43)10-12-25)39(54)40(32,22-5-7-23(42)8-6-22)35(28)31-19-27(15-18-33(31)50)55-41(44,45)46/h2-16,18-19,29-30,32,34-35,47,50H,1,17,20H2/t29-,30+,32-,34-,35+,40+/m0/s1
InChIKeyCUCYHOHEVWSCIS-HZQNXAJXSA-N
XLogP7.92
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.15
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648956
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648721
(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648950
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6648977
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6648979
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5112481
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649481
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5165181
6-(5-bromo-2-hydroxyphenyl)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4168298
2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4118636
(3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-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 6648118
6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(3-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5009608

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6648949) is (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ccc(F)cc5)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@H]4c3cc(OC(F)(F)F)ccc3O)C2=O)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is CUCYHOHEVWSCIS-HZQNXAJXSA-N. The full InChI is InChI=1S/C41H30ClF4N3O6/c1-2-21-3-13-26(14-4-21)48-36(51)29-17-16-28-30(34(29)38(48)53)20-32-37(52)49(47-25-11-9-24(43)10-12-25)39(54)40(32,22-5-7-23(42)8-6-22)35(28)31-19-27(15-18-33(31)50)55-41(44,45)46/h2-16,18-19,29-30,32,34-35,47,50H,1,17,20H2/t29-,30+,32-,34-,35+,40+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 772.15 g/mol, XLogP of 7.92, 7 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-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6648949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).