(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C23H18BrCl2F3N2O6 — CID 6643698

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2cc(OC(F)(F)F)ccc2O)C1=O
InChIInChI=1S/C23H18BrCl2F3N2O6/c1-30-17(33)11-4-3-10-13(15(11)18(30)34)7-21(25)19(35)31(8-24)20(36)22(21,26)16(10)12-6-9(2-5-14(12)32)37-23(27,28)29/h2-3,5-6,11,13,15-16,32H,4,7-8H2,1H3/t11-,13+,15-,16+,21+,22-/m0/s1
InChIKeyGGGLDZAKHAEAKR-YBVXHDTLSA-N
MW626.21 g/mol
LogP3.63
Rot. Bonds3

About (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6643698) has the molecular formula C23H18BrCl2F3N2O6 and a molecular weight of 626.21 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-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)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6643698
Molecular FormulaC23H18BrCl2F3N2O6
Molecular Weight626.21 g/mol
Exact Mass623.97
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2cc(OC(F)(F)F)ccc2O)C1=O
InChIInChI=1S/C23H18BrCl2F3N2O6/c1-30-17(33)11-4-3-10-13(15(11)18(30)34)7-21(25)19(35)31(8-24)20(36)22(21,26)16(10)12-6-9(2-5-14(12)32)37-23(27,28)29/h2-3,5-6,11,13,15-16,32H,4,7-8H2,1H3/t11-,13+,15-,16+,21+,22-/m0/s1
InChIKeyGGGLDZAKHAEAKR-YBVXHDTLSA-N
XLogP3.63
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.21
LogP ≤ 53.63
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

8-(bromomethyl)-6a,9a-dichloro-2-(4-ethylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4123183
8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4564670
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643708
6a,9a-dichloro-8-(4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4599182
[3-[8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 5056026
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-ethyl-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643243
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-methyl-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-2-carboxamide
CID 6643765
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(3-fluoro-2-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642178
8-(bromomethyl)-6a,9a-dichloro-6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4663417
6-[8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 4136794
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(2-hydroxy-5-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6643268
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647650

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-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)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6643698) is (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-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)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-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)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@@]2(Cl)C(=O)N(CBr)C(=O)[C@@]2(Cl)[C@H]3c2cc(OC(F)(F)F)ccc2O)C1=O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is GGGLDZAKHAEAKR-YBVXHDTLSA-N. The full InChI is InChI=1S/C23H18BrCl2F3N2O6/c1-30-17(33)11-4-3-10-13(15(11)18(30)34)7-21(25)19(35)31(8-24)20(36)22(21,26)16(10)12-6-9(2-5-14(12)32)37-23(27,28)29/h2-3,5-6,11,13,15-16,32H,4,7-8H2,1H3/t11-,13+,15-,16+,21+,22-/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 626.21 g/mol, XLogP of 3.63, 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)-8-(bromomethyl)-6a,9a-dichloro-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6643698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).