CHEBI:132913 - (S,R,R,R)-nebivolol hydrochloride

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (S,R,R,R)-nebivolol hydrochloride
ChEBI ID CHEBI:132913
ChEBI ASCII Name (S,R,R,R)-nebivolol hydrochloride
Definition A hydrochloride obtained by reaction of (S,R,R,R)-nebivolol with one equivalent of hydrochloric acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C22H26ClF2NO4
Net Charge 0
Average Mass 441.897
Monoisotopic Mass 441.15184
InChI InChI=1S/C22H25F2NO4.ClH/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H/t17-,18-,21-,22+;/m1./s1
InChIKey JWEXHQAEWHKGCW-VCVZPGOSSA-N
SMILES C12=CC=C(C=C1CC[C@](O2)([C@@H](CNC[C@H]([C@@]3(OC=4C=CC(=CC4CC3)F)[H])O)O)[H])F.Cl
ChEBI Ontology
Outgoing (S,R,R,R)-nebivolol hydrochloride (CHEBI:132913) has part (S,R,R,R)-nebivolol(1+) (CHEBI:132916)
(S,R,R,R)-nebivolol hydrochloride (CHEBI:132913) is a hydrochloride (CHEBI:36807)
(S,R,R,R)-nebivolol hydrochloride (CHEBI:132913) is enantiomer of (R,S,S,S)-nebivolol hydrochloride (CHEBI:132914)
Incoming nebivolol hydrochloride (CHEBI:132912) has part (S,R,R,R)-nebivolol hydrochloride (CHEBI:132913)
(R,S,S,S)-nebivolol hydrochloride (CHEBI:132914) is enantiomer of (S,R,R,R)-nebivolol hydrochloride (CHEBI:132913)
IUPAC Names
(1R)-1-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-({(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}amino)ethan-1-ol hydrochloride
(2R)-2-[(2S)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-N-{(2R)-2-[(2R)-6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl}-2-hydroxyethan-1-aminium chloride
Synonym Source
(S,R,R,R)-nebivolol monohydrochloride ChEBI
Registry Number Type Source
4790733 Reaxys Registry Number Reaxys
Last Modified
03 August 2016