(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

C38H28ClF2N3O5 — CID 6648187

IUPAC(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
SMILESO=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)[C@H](c3cccc(F)c3O)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
InChIInChI=1S/C38H28ClF2N3O5/c39-21-11-9-20(10-12-21)38-29(35(47)44(37(38)49)42-23-15-13-22(40)14-16-23)19-28-25(32(38)27-7-4-8-30(41)33(27)45)17-18-26-31(28)36(48)43(34(26)46)24-5-2-1-3-6-24/h1-17,26,28-29,31-32,42,45H,18-19H2/t26-,28+,29-,31-,32+,38+/m0/s1
InChIKeyPJKDOBIPRONENG-NFFITELQSA-N
MW680.11 g/mol
LogP6.51
Rot. Bonds5

About (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

(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 (PubChem CID 6648187) has the molecular formula C38H28ClF2N3O5 and a molecular weight of 680.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6648187
Molecular FormulaC38H28ClF2N3O5
Molecular Weight680.11 g/mol
Exact Mass679.17
IUPAC Name(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
SMILESO=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)[C@H](c3cccc(F)c3O)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
InChIInChI=1S/C38H28ClF2N3O5/c39-21-11-9-20(10-12-21)38-29(35(47)44(37(38)49)42-23-15-13-22(40)14-16-23)19-28-25(32(38)27-7-4-8-30(41)33(27)45)17-18-26-31(28)36(48)43(34(26)46)24-5-2-1-3-6-24/h1-17,26,28-29,31-32,42,45H,18-19H2/t26-,28+,29-,31-,32+,38+/m0/s1
InChIKeyPJKDOBIPRONENG-NFFITELQSA-N
XLogP6.51
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.11
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-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 with MolForge

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Related Compounds

(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)-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
2-[4-(1,3-benzoxazol-2-yl)phenyl]-6a-(4-chlorophenyl)-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 5166163
(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
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6a-(4-chlorophenyl)-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 6651015
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6648213
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648282
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5130049
3-[6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 3421086
(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
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
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6648214

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]43)[C@H](c3cccc(F)c3O)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1.
What is the InChIKey of (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?
The InChIKey is PJKDOBIPRONENG-NFFITELQSA-N. The full InChI is InChI=1S/C38H28ClF2N3O5/c39-21-11-9-20(10-12-21)38-29(35(47)44(37(38)49)42-23-15-13-22(40)14-16-23)19-28-25(32(38)27-7-4-8-30(41)33(27)45)17-18-26-31(28)36(48)43(34(26)46)24-5-2-1-3-6-24/h1-17,26,28-29,31-32,42,45H,18-19H2/t26-,28+,29-,31-,32+,38+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 680.11 g/mol, XLogP of 6.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-fluoro-2-hydroxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6648187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).