AG000USL

1306760-87-1 | Benzonitrile, 5-[3-[(1S)-2,3-dihydro-1-[(2-hydroxyethyl)amino]-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(1-methylethoxy)-

AG000USL

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CAS Number	1306760-87-1
Catalog Number	AG000USL(AGN-PC-0WNOIY)
Chemical Name	Benzonitrile, 5-[3-[(1S)-2,3-dihydro-1-[(2-hydroxyethyl)amino]-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(1-methylethoxy)-
IUPAC Name	5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
InChI	InChI=1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1
InChI Key	XRVDGNKRPOAQTN-FQEVSTJZSA-N
MDL Number	MFCD28386168
Molecular Formula	C23H24N4O3
Molecular Weight	404.4617
SMILES	N#CC1=CC(C2=NC(C3=CC=CC4=C3CC[C@@H]4NCCO)=NO2)=CC=C1OC(C)C
UNII	Z80293URPV
Synonyms	ozanimod, RPC1063, Ozanimod, 1306760-87-1, Ozanimod (RPC1063), RPC1063, RPC-1063, UNII-Z80293URPV, Z80293URPV, (S)-5-(3-(1-((2-hydroxyethyl)amino)-2,3-dihydro-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl)-2-isopropoxybenzonitrile, Benzonitrile, 5-(3-((1S)-2,3-dihydro-1-((2-hydroxyethyl)amino)-1H-inden-4-yl)-1,2,4-oxadiazol-5-yl)-2-(1-methylethoxy)-, RPC1063;5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile, Ozanimod [USAN:INN], Benzonitrile, 5-[3-[(1S)-2,3-dihydro-1-[(2-hydroxyethyl)amino]-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-(1-methylethoxy)-, RPC 1063, ozanimod-rpc1063, Ozanimod; RPC1063, Ozanimod (USAN/INN), GTPL8709, SCHEMBL2195490, CHEMBL3707247, BCP16513, EX-A1316, RPC1063:RPC-1063, MFCD28386168, s7952, AKOS026674086, ZINC116109867, ACN-037518, CS-5070, DB12612, SB16927, AC-29883, HY-12288, J3.612.016I, D10968, Ozanimod [INN], C23-H24-N4-O3, A15819, 5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile,

Complexity	609
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	404.185g/mol
Formal Charge	0
Heavy Atom Count	30
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	404.47g/mol
Monoisotopic Mass	404.185g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	104A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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