1MN

(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one

Created:2013-04-02
Last modified:  2013-05-01

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count3
Bond Count53
Aromatic Bond Count18
2D diagram of 1MN

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Chemical Component Summary

Name(2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one
Systematic Name (OpenEye OEToolkits)(2S,5R,6S)-5,6-bis(4-bromophenyl)-4-methyl-2-(phenylmethyl)morpholin-3-one
FormulaC24 H21 Br2 N O2
Molecular Weight515.237
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc1ccc(cc1)C3OC(C(=O)N(C3c2ccc(Br)cc2)C)Cc4ccccc4
SMILESCACTVS3.370CN1[CH]([CH](O[CH](Cc2ccccc2)C1=O)c3ccc(Br)cc3)c4ccc(Br)cc4
SMILESOpenEye OEToolkits1.7.6CN1C(C(OC(C1=O)Cc2ccccc2)c3ccc(cc3)Br)c4ccc(cc4)Br
Canonical SMILESCACTVS3.370 CN1[C@@H]([C@@H](O[C@@H](Cc2ccccc2)C1=O)c3ccc(Br)cc3)c4ccc(Br)cc4
Canonical SMILESOpenEye OEToolkits1.7.6 CN1[C@@H]([C@@H](O[C@H](C1=O)Cc2ccccc2)c3ccc(cc3)Br)c4ccc(cc4)Br
InChIInChI1.03 InChI=1S/C24H21Br2NO2/c1-27-22(17-7-11-19(25)12-8-17)23(18-9-13-20(26)14-10-18)29-21(24(27)28)15-16-5-3-2-4-6-16/h2-14,21-23H,15H2,1H3/t21-,22+,23-/m0/s1
InChIKeyInChI1.03 YYVYIVSNIAMIER-ZRBLBEILSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2347399
PubChem 71305070
ChEMBL CHEMBL2347399