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

C40H32Cl2FN3O6 — CID 6650702

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]43)[C@H](c3ccccc3OCCO)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
InChIInChI=1S/C40H32Cl2FN3O6/c41-23-7-5-22(6-8-23)40-32(37(49)46(39(40)51)44-26-13-11-25(43)12-14-26)21-31-28(35(40)29-3-1-2-4-33(29)52-20-19-47)17-18-30-34(31)38(50)45(36(30)48)27-15-9-24(42)10-16-27/h1-17,30-32,34-35,44,47H,18-21H2/t30-,31+,32-,34-,35+,40+/m0/s1
InChIKeyULEGLPVWWLBTCF-YUNXFWJGSA-N
MW740.62 g/mol
LogP6.69
Rot. Bonds8

About (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)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)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6650702) has the molecular formula C40H32Cl2FN3O6 and a molecular weight of 740.62 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)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)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6650702
Molecular FormulaC40H32Cl2FN3O6
Molecular Weight740.62 g/mol
Exact Mass739.17
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]43)[C@H](c3ccccc3OCCO)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
InChIInChI=1S/C40H32Cl2FN3O6/c41-23-7-5-22(6-8-23)40-32(37(49)46(39(40)51)44-26-13-11-25(43)12-14-26)21-31-28(35(40)29-3-1-2-4-33(29)52-20-19-47)17-18-30-34(31)38(50)45(36(30)48)27-15-9-24(42)10-16-27/h1-17,30-32,34-35,44,47H,18-21H2/t30-,31+,32-,34-,35+,40+/m0/s1
InChIKeyULEGLPVWWLBTCF-YUNXFWJGSA-N
XLogP6.69
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.62
LogP ≤ 56.69
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)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)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

2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3342149
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6650714
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6650705
(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
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6650719
2-benzyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4184177
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-2-hydroxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648187
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6650722
(3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[4-(2-hydroxyethoxy)phenyl]-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6650790
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6-[2-(2-hydroxyethoxy)phenyl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653750
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(3-fluoro-2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648188
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethylphenyl)-8-(4-fluoroanilino)-6-(4-hydroxynaphthalen-1-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651000

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)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)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6650702) is (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)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)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)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)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]43)[C@H](c3ccccc3OCCO)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is ULEGLPVWWLBTCF-YUNXFWJGSA-N. The full InChI is InChI=1S/C40H32Cl2FN3O6/c41-23-7-5-22(6-8-23)40-32(37(49)46(39(40)51)44-26-13-11-25(43)12-14-26)21-31-28(35(40)29-3-1-2-4-33(29)52-20-19-47)17-18-30-34(31)38(50)45(36(30)48)27-15-9-24(42)10-16-27/h1-17,30-32,34-35,44,47H,18-21H2/t30-,31+,32-,34-,35+,40+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)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)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 740.62 g/mol, XLogP of 6.69, 8 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)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6650702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).