(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H27BrClFN2O5 — CID 6656435

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@@]3(C)[C@H]4c3cc(Br)ccc3O)C2=O)cc1
InChIInChI=1S/C35H27BrClFN2O5/c1-3-17-4-7-19(8-5-17)39-31(42)22-11-10-21-23(29(22)33(39)44)16-25-32(43)40(20-9-12-27(38)26(37)15-20)34(45)35(25,2)30(21)24-14-18(36)6-13-28(24)41/h3-10,12-15,22-23,25,29-30,41H,1,11,16H2,2H3/t22-,23+,25-,29-,30+,35+/m0/s1
InChIKeyLDEUSQMLMXGOQZ-GUAPUMOGSA-N
MW689.97 g/mol
LogP7.03
Rot. Bonds4

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6656435) has the molecular formula C35H27BrClFN2O5 and a molecular weight of 689.97 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-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)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6656435
Molecular FormulaC35H27BrClFN2O5
Molecular Weight689.97 g/mol
Exact Mass688.08
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESC=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@@]3(C)[C@H]4c3cc(Br)ccc3O)C2=O)cc1
InChIInChI=1S/C35H27BrClFN2O5/c1-3-17-4-7-19(8-5-17)39-31(42)22-11-10-21-23(29(22)33(39)44)16-25-32(43)40(20-9-12-27(38)26(37)15-20)34(45)35(25,2)30(21)24-14-18(36)6-13-28(24)41/h3-10,12-15,22-23,25,29-30,41H,1,11,16H2,2H3/t22-,23+,25-,29-,30+,35+/m0/s1
InChIKeyLDEUSQMLMXGOQZ-GUAPUMOGSA-N
XLogP7.03
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.97
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-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

6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3574854
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-2-(4-ethenylphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656397
6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2,6a-dimethyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5080275
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656449
8-(3-chloro-4-fluorophenyl)-6-(5-chloro-2-hydroxyphenyl)-6a-methyl-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5154430
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656207
(3aS,6S,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659171
2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(4-hydroxy-3-methylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4303409
6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4173807
6-(5-bromo-2-hydroxyphenyl)-6a-methyl-2,8-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4614912
8-(3-chloro-4-fluorophenyl)-6-(2-hydroxyphenyl)-2-(4-iodophenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3594242
2-(4-bromophenyl)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3306420

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-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)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6656435) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-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)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-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)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is C=Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccc(F)c(Cl)c5)C(=O)[C@@]3(C)[C@H]4c3cc(Br)ccc3O)C2=O)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is LDEUSQMLMXGOQZ-GUAPUMOGSA-N. The full InChI is InChI=1S/C35H27BrClFN2O5/c1-3-17-4-7-19(8-5-17)39-31(42)22-11-10-21-23(29(22)33(39)44)16-25-32(43)40(20-9-12-27(38)26(37)15-20)34(45)35(25,2)30(21)24-14-18(36)6-13-28(24)41/h3-10,12-15,22-23,25,29-30,41H,1,11,16H2,2H3/t22-,23+,25-,29-,30+,35+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 689.97 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-8-(3-chloro-4-fluorophenyl)-2-(4-ethenylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6656435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).