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

C32H24BrCl2FN2O6S — CID 4582431

IUPAC6-(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
SMILESCOc1cc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(Br)c1O
InChIInChI=1S/C32H24BrCl2FN2O6S/c1-44-23-12-15(11-22(33)26(23)39)25-19-8-9-20-24(28(41)37(27(20)40)14-18-3-2-10-45-18)21(19)13-31(34)29(42)38(30(43)32(25,31)35)17-6-4-16(36)5-7-17/h2-8,10-12,20-21,24-25,39H,9,13-14H2,1H3
InChIKeyKVEZOOKQQIDUKM-UHFFFAOYSA-N
MW734.43 g/mol
LogP6.13
Rot. Bonds5

About 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

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 (PubChem CID 4582431) has the molecular formula C32H24BrCl2FN2O6S and a molecular weight of 734.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID4582431
Molecular FormulaC32H24BrCl2FN2O6S
Molecular Weight734.43 g/mol
Exact Mass731.99
IUPAC Name6-(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
SMILESCOc1cc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(Br)c1O
InChIInChI=1S/C32H24BrCl2FN2O6S/c1-44-23-12-15(11-22(33)26(23)39)25-19-8-9-20-24(28(41)37(27(20)40)14-18-3-2-10-45-18)21(19)13-31(34)29(42)38(30(43)32(25,31)35)17-6-4-16(36)5-7-17/h2-8,10-12,20-21,24-25,39H,9,13-14H2,1H3
InChIKeyKVEZOOKQQIDUKM-UHFFFAOYSA-N
XLogP6.13
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.43
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 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 with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646058
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)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642866
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-5-methoxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643322
(3aS,6S,6aS,9aR,10aS,10bR)-6a,9a-dichloro-8-(4-fluorophenyl)-6-(4-hydroxyphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6644690
6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3623643
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-6a,9a-dichloro-8-(2,3,4,5,6-pentafluorophenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643512
6a,9a-dichloro-8-(4-fluorophenyl)-6-(2-hydroxy-3-methylphenyl)-2-(thiophen-2-ylmethyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5054667
(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
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-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 6646057
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2C3=CCC4C(=O)N(Cc5cccs5)C(=O)C4C3CC3(Cl)C(=O)N(c4ccc(F)cc4)C(=O)C23Cl)cc(Br)c1O.
What is the InChIKey of 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?
The InChIKey is KVEZOOKQQIDUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrCl2FN2O6S/c1-44-23-12-15(11-22(33)26(23)39)25-19-8-9-20-24(28(41)37(27(20)40)14-18-3-2-10-45-18)21(19)13-31(34)29(42)38(30(43)32(25,31)35)17-6-4-16(36)5-7-17/h2-8,10-12,20-21,24-25,39H,9,13-14H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 734.43 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4582431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).