Vitas-M small molecule compound
1-{2-[4-(difluoromethoxy)phenyl]-2-oxoethyl}-3-{[5-methyl-2-(propan-2-yl)phenoxy]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-1-ium
Catalog ID
STL264942
SMILES FC(Oc1ccc(cc1)C(=O)C[n+]1nc(n2c1CCCCC2)COc1cc(C)ccc1C(C)C)F
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C27H32F2N3O3 MW 484.57 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H32F2N3O3/c1-18(2)22-13-8-19(3)15-24(22)34-17-25-30-32(26-7-5-4-6-14-31(25)26)16-23(33)20-9-11-21(12-10-20)35-27(28)29/h8-13,15,18,27H,4-7,14,16-17H2,1-3H3/q+1InChIKey
MCMGEFIWNQJGNS-UHFFFAOYSA-NSynonyms
1(2(4(difluoromethoxy)phenyl)2oxoethyl)3((5methyl2(propan2yl)phenoxy)methyl)6789tetrahydro5H(124)triazolo(43a)azepin1ium
1(4(DIFLUOROMETHOXY)PHENYL)2(3((5METHYL2(METHYLETHYL)PHENOXY)METHYL)(5H6H7H8H9H124TRIAZOLO(43A)AZAPERHYDROEPINYL))ETHAN1ONE
1(4(difluoromethoxy)phenyl)2(3((5methyl2propan2ylphenoxy)methyl)6789tetrahydro5H(124)triazolo(43a)azepin4ium1yl)ethanone
CC1=CC(=C(C=C1)C(C)C)OCC2=NN(C3=(N+)2CCCCC3)CC(=O)C4=CC=C(C=C4)OC(F)F
FC(Oc1ccc(cc1)C(=O)C(n+)1nc(n2c1CCCCC2)COc1cc(C)ccc1C(C)C)F
InChI=1SC27H32F2N3O3c118(2)2213819(3)1524(22)3417253032(2675461431(25)26)1623(33)2091121(121020)3527(28)29h813151827H47141617H213H3q+1
ZINC000015953369
ZINC15953369
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