(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

C28H26BrCl2F3N2O6 — CID 6643708

IUPAC(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
SMILESO=C1[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)C(=O)N1C1CCCCC1
InChIInChI=1S/C28H26BrCl2F3N2O6/c29-12-35-24(40)26(30)11-18-15(7-8-16-20(18)23(39)36(22(16)38)13-4-2-1-3-5-13)21(27(26,31)25(35)41)17-10-14(6-9-19(17)37)42-28(32,33)34/h6-7,9-10,13,16,18,20-21,37H,1-5,8,11-12H2/t16-,18+,20-,21+,26+,27-/m0/s1
InChIKeyAMSVHHNCXQLDLT-NNUDDOFHSA-N
MW694.33 g/mol
LogP5.33
Rot. Bonds4

About (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

(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 (PubChem CID 6643708) has the molecular formula C28H26BrCl2F3N2O6 and a molecular weight of 694.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6643708
Molecular FormulaC28H26BrCl2F3N2O6
Molecular Weight694.33 g/mol
Exact Mass692.03
IUPAC Name(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
SMILESO=C1[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)C(=O)N1C1CCCCC1
InChIInChI=1S/C28H26BrCl2F3N2O6/c29-12-35-24(40)26(30)11-18-15(7-8-16-20(18)23(39)36(22(16)38)13-4-2-1-3-5-13)21(27(26,31)25(35)41)17-10-14(6-9-19(17)37)42-28(32,33)34/h6-7,9-10,13,16,18,20-21,37H,1-5,8,11-12H2/t16-,18+,20-,21+,26+,27-/m0/s1
InChIKeyAMSVHHNCXQLDLT-NNUDDOFHSA-N
XLogP5.33
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.33
LogP ≤ 55.33
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-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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-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-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
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-(4-hydroxynaphthalen-1-yl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5099535
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3-methoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6646444
[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
2-(1-benzylpiperidin-4-yl)-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 4133123
8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(4-hydroxy-3,5-dimethylphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4149957
(3aS,6R,6aS,9aR,10aS,10bR)-8-(bromomethyl)-6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-4,6-dimethoxyphenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642796
6a,9a-dichloro-2-cyclohexyl-6-(2-hydroxy-5-methoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3452011
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[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)C(=O)N1C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is AMSVHHNCXQLDLT-NNUDDOFHSA-N. The full InChI is InChI=1S/C28H26BrCl2F3N2O6/c29-12-35-24(40)26(30)11-18-15(7-8-16-20(18)23(39)36(22(16)38)13-4-2-1-3-5-13)21(27(26,31)25(35)41)17-10-14(6-9-19(17)37)42-28(32,33)34/h6-7,9-10,13,16,18,20-21,37H,1-5,8,11-12H2/t16-,18+,20-,21+,26+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 694.33 g/mol, XLogP of 5.33, 4 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-2-cyclohexyl-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6643708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).