2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C46H34BrClFN3O7 — CID 5178899

IUPAC2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O
InChIInChI=1S/C46H34BrClFN3O7/c1-59-37-22-27(47)21-35(41(37)54)39-32-19-20-33-38(44(57)51(42(33)55)31-17-7-25(8-18-31)40(53)24-5-3-2-4-6-24)34(32)23-36-43(56)52(50-30-15-13-29(49)14-16-30)45(58)46(36,39)26-9-11-28(48)12-10-26/h2-19,21-22,33-34,36,38-39,50,54H,20,23H2,1H3
InChIKeyYZZKFFORBPTBIB-UHFFFAOYSA-N
MW875.15 g/mol
LogP8.38
Rot. Bonds8

About 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5178899) has the molecular formula C46H34BrClFN3O7 and a molecular weight of 875.15 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5178899
Molecular FormulaC46H34BrClFN3O7
Molecular Weight875.15 g/mol
Exact Mass873.13
IUPAC Name2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O
InChIInChI=1S/C46H34BrClFN3O7/c1-59-37-22-27(47)21-35(41(37)54)39-32-19-20-33-38(44(57)51(42(33)55)31-17-7-25(8-18-31)40(53)24-5-3-2-4-6-24)34(32)23-36-43(56)52(50-30-15-13-29(49)14-16-30)45(58)46(36,39)26-9-11-28(48)12-10-26/h2-19,21-22,33-34,36,38-39,50,54H,20,23H2,1H3
InChIKeyYZZKFFORBPTBIB-UHFFFAOYSA-N
XLogP8.38
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.15
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-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-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-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 4249258
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-(4-chlorophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3489449
(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
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-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 5105599
2,6a-bis(4-chlorophenyl)-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 4142566
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-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 6649950
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-anilinophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649197
(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
4-[6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 5188641
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
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
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3305189

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-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 5178899) is 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(Br)cc(C2C3=CCC4C(=O)N(c5ccc(C(=O)c6ccccc6)cc5)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)c1O.
What is the InChIKey of 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is YZZKFFORBPTBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34BrClFN3O7/c1-59-37-22-27(47)21-35(41(37)54)39-32-19-20-33-38(44(57)51(42(33)55)31-17-7-25(8-18-31)40(53)24-5-3-2-4-6-24)34(32)23-36-43(56)52(50-30-15-13-29(49)14-16-30)45(58)46(36,39)26-9-11-28(48)12-10-26/h2-19,21-22,33-34,36,38-39,50,54H,20,23H2,1H3.
What are the key properties of 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 875.15 g/mol, XLogP of 8.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5178899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).