6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

C36H28ClFN4O7 — CID 4143456

IUPAC6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
SMILESNC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3C3=COc4ccc(O)cc4C3)C2C1=O
InChIInChI=1S/C36H28ClFN4O7/c37-20-3-1-19(2-4-20)36-27(32(45)42(34(36)47)40-22-7-5-21(38)6-8-22)15-26-24(10-11-25-29(26)33(46)41(31(25)44)35(39)48)30(36)18-13-17-14-23(43)9-12-28(17)49-16-18/h1-10,12,14,16,25-27,29-30,40,43H,11,13,15H2,(H2,39,48)
InChIKeyZWWGLYUVQPFHCI-UHFFFAOYSA-N
MW683.09 g/mol
LogP4.60
Rot. Bonds4

About 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 4143456) has the molecular formula C36H28ClFN4O7 and a molecular weight of 683.09 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

Compound Name6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
PubChem CID4143456
Molecular FormulaC36H28ClFN4O7
Molecular Weight683.09 g/mol
Exact Mass682.16
IUPAC Name6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
SMILESNC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3C3=COc4ccc(O)cc4C3)C2C1=O
InChIInChI=1S/C36H28ClFN4O7/c37-20-3-1-19(2-4-20)36-27(32(45)42(34(36)47)40-22-7-5-21(38)6-8-22)15-26-24(10-11-25-29(26)33(46)41(31(25)44)35(39)48)30(36)18-13-17-14-23(43)9-12-28(17)49-16-18/h1-10,12,14,16,25-27,29-30,40,43H,11,13,15H2,(H2,39,48)
InChIKeyZWWGLYUVQPFHCI-UHFFFAOYSA-N
XLogP4.60
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.09
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651082
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651083
6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3349157
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-2-(4-morpholin-4-ylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651104
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651097
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6649807
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6649503
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 4096993
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6650035
(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(6-hydroxy-4H-chromen-3-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654125
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
(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

Frequently Asked Questions

What is the IUPAC name of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?
The IUPAC name of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (CID 4143456) is 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.
What is the SMILES notation for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?
The canonical SMILES for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is NC(=O)N1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ccc(F)cc5)C(=O)C4(c4ccc(Cl)cc4)C3C3=COc4ccc(O)cc4C3)C2C1=O.
What is the InChIKey of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?
The InChIKey is ZWWGLYUVQPFHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28ClFN4O7/c37-20-3-1-19(2-4-20)36-27(32(45)42(34(36)47)40-22-7-5-21(38)6-8-22)15-26-24(10-11-25-29(26)33(46)41(31(25)44)35(39)48)30(36)18-13-17-14-23(43)9-12-28(17)49-16-18/h1-10,12,14,16,25-27,29-30,40,43H,11,13,15H2,(H2,39,48).
What are the key properties of 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 683.09 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 4143456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).