(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C31H28BrCl2FN2O6 — CID 6646222

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]23Cl)cc(Br)c1O
InChIInChI=1S/C31H28BrCl2FN2O6/c1-29(2,3)37-25(39)18-10-9-17-19(22(18)26(37)40)13-30(33)27(41)36(16-7-5-15(35)6-8-16)28(42)31(30,34)23(17)14-11-20(32)24(38)21(12-14)43-4/h5-9,11-12,18-19,22-23,38H,10,13H2,1-4H3/t18-,19+,22-,23-,30+,31-/m0/s1
InChIKeyCJKKDUXXJMAGSV-PGVKDWFFSA-N
MW694.38 g/mol
LogP5.66
Rot. Bonds3

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6646222) has the molecular formula C31H28BrCl2FN2O6 and a molecular weight of 694.38 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6646222
Molecular FormulaC31H28BrCl2FN2O6
Molecular Weight694.38 g/mol
Exact Mass692.05
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]23Cl)cc(Br)c1O
InChIInChI=1S/C31H28BrCl2FN2O6/c1-29(2,3)37-25(39)18-10-9-17-19(22(18)26(37)40)13-30(33)27(41)36(16-7-5-15(35)6-8-16)28(42)31(30,34)23(17)14-11-20(32)24(38)21(12-14)43-4/h5-9,11-12,18-19,22-23,38H,10,13H2,1-4H3/t18-,19+,22-,23-,30+,31-/m0/s1
InChIKeyCJKKDUXXJMAGSV-PGVKDWFFSA-N
XLogP5.66
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.38
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646070
2-tert-butyl-6a,9a-dichloro-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3474727
2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4225205
2-benzyl-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3633366
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645915
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6646242
6a,9a-dichloro-8-(4-fluorophenyl)-2-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4194002
4-[6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 5185248
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4582431
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645614
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-bromophenyl)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646371
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-6a,9a-dichloro-6-(2-chloro-4-hydroxyphenyl)-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6645006

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6646222) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc([C@H]2C3=CC[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)[C@@]23Cl)cc(Br)c1O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is CJKKDUXXJMAGSV-PGVKDWFFSA-N. The full InChI is InChI=1S/C31H28BrCl2FN2O6/c1-29(2,3)37-25(39)18-10-9-17-19(22(18)26(37)40)13-30(33)27(41)36(16-7-5-15(35)6-8-16)28(42)31(30,34)23(17)14-11-20(32)24(38)21(12-14)43-4/h5-9,11-12,18-19,22-23,38H,10,13H2,1-4H3/t18-,19+,22-,23-,30+,31-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 694.38 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-tert-butyl-6a,9a-dichloro-8-(4-fluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6646222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).