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Chemistry, part 1

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Concept information

organic aromatic compound > aromatic amine > 4-[(4r,5r)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^/{6/},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > carbon group molecular entity > organic molecular entity > organic amino compound > aromatic amine > 4-[(4r,5r)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^/{6/},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol
... > chemical entity > molecular entity > main group molecular entity > p-block molecular entity > pnictogen molecular entity > nitrogen molecular entity > organonitrogen compound > organic amino compound > aromatic amine > 4-[(4r,5r)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^/{6/},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol

Preferred term

4-[(4r,5r)-5-[[(4-fluorophenyl)methyl-methylamino]methyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^/{6/},2-benzoxathiazocin-8-yl]-2-methyl-3-butyn-2-ol  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C27H35FN2O5S

inchi

  • InChI=1S/C27H35FN2O5S/c1-19-15-30(20(2)18-31)36(33,34)26-11-8-21(12-13-27(3,4)32)14-24(26)35-25(19)17-29(5)16-22-6-9-23(28)10-7-22/h6-11,14,19-20,25,31-32H,15-18H2,1-5H3/t19-,20+,25+/m1/s1

inchikey

  • DFIFSWMEHHNDQD-RNHFSVANSA-N

mass

  • 518.643

monoisotopicmass

  • 518.22507

smiles

  • C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C#CC(C)(C)O)O[C@H]1CN(C)CC3=CC=C(C=C3)F)[C@@H](C)CO

subset

  • 2_STAR

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:95565

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