(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

C39H37ClFN3O6 — CID 6648268

IUPAC(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
SMILESCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)c1O
InChIInChI=1S/C39H37ClFN3O6/c1-50-31-9-5-8-28(34(31)45)33-26-18-19-27-32(37(48)43(35(27)46)25-6-3-2-4-7-25)29(26)20-30-36(47)44(42-24-16-14-23(41)15-17-24)38(49)39(30,33)21-10-12-22(40)13-11-21/h5,8-18,25,27,29-30,32-33,42,45H,2-4,6-7,19-20H2,1H3/t27-,29+,30-,32-,33+,39+/m0/s1
InChIKeyUBWMVPDPHLJDIS-NZTKEKGXSA-N
MW698.19 g/mol
LogP6.51
Rot. Bonds6

About (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

(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 (PubChem CID 6648268) has the molecular formula C39H37ClFN3O6 and a molecular weight of 698.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6648268
Molecular FormulaC39H37ClFN3O6
Molecular Weight698.19 g/mol
Exact Mass697.24
IUPAC Name(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
SMILESCOc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)c1O
InChIInChI=1S/C39H37ClFN3O6/c1-50-31-9-5-8-28(34(31)45)33-26-18-19-27-32(37(48)43(35(27)46)25-6-3-2-4-7-25)29(26)20-30-36(47)44(42-24-16-14-23(41)15-17-24)38(49)39(30,33)21-10-12-22(40)13-11-21/h5,8-18,25,27,29-30,32-33,42,45H,2-4,6-7,19-20H2,1H3/t27-,29+,30-,32-,33+,39+/m0/s1
InChIKeyUBWMVPDPHLJDIS-NZTKEKGXSA-N
XLogP6.51
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.19
LogP ≤ 56.51
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-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 with MolForge

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Related Compounds

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
(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
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
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6648287
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
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648275
(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
6a-(4-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-fluoroanilino)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4144617
4-[6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-3-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 3301896
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
(3aS,6R,6aS,9aR,10aS,10bR)-2-cyclohexyl-8-(2,4-dichloroanilino)-6-(2-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654576

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@H]2C3=CC[C@@H]4C(=O)N(C5CCCCC5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)c1O.
What is the InChIKey of (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?
The InChIKey is UBWMVPDPHLJDIS-NZTKEKGXSA-N. The full InChI is InChI=1S/C39H37ClFN3O6/c1-50-31-9-5-8-28(34(31)45)33-26-18-19-27-32(37(48)43(35(27)46)25-6-3-2-4-7-25)29(26)20-30-36(47)44(42-24-16-14-23(41)15-17-24)38(49)39(30,33)21-10-12-22(40)13-11-21/h5,8-18,25,27,29-30,32-33,42,45H,2-4,6-7,19-20H2,1H3/t27-,29+,30-,32-,33+,39+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 698.19 g/mol, XLogP of 6.51, 6 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-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 is sourced from PubChem (CID 6648268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).