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rolapitant hydrochloride hydrate

Go to external page http://purl.obolibrary.org/obo/CHEBI_90911

A hydrate that is the monohydrate form of rolapitant hydrochloride. Used for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy.

Term info

Label

rolapitant hydrochloride hydrate

Synonyms
  • (5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium chloride--water (1/1)
  • (5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one hydrochloride--water (1/1)
database cross reference
Subsets

3_STAR

BRAND NAME
VARUBI [ KEGG_DRUG ]

IUPAC NAME
(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-2-oxo-8-phenyl-1,7-diazaspiro[4.5]decan-7-ium chloride--water (1/1) [ IUPAC ]

IUPAC NAME
(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one hydrochloride--water (1/1) [ IUPAC ]

charge

0

formula

C25H29ClF6N2O3

has obo namespace

chebi_ontology

has related synonym

SCH619734, rolapitant monohydrochloride monohydrate, Rolapitant hydrochloride, rolapitant.HCl.H2O, (5S,8S)-8-(((1R)-1-(3,5-bis(Trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro(4.5)decan-2-one monohydrochloride monohydrate, Sch 619734, Rolapitant HCl, VARUBI

id

CHEBI:90911

inchi

InChI=1S/C25H26F6N2O2.ClH.H2O/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-5-3-2-4-6-18)10-9-22(14-32-23)8-7-21(34)33-22;;/h2-6,11-13,16,32H,7-10,14-15H2,1H3,(H,33,34);1H;1H2/t16-,22-,23-;;/m1../s1

inchikey

GZQWMYVDLCUBQX-WVZIYJGPSA-N

mass

554.954

monoisotopicmass

554.17709

smiles

C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)[C@H](OC[C@@]2(NC[C@]3(CC2)CCC(N3)=O)C4=CC=CC=C4)C.O.Cl