Geometry & MOs

Info

ID:	425193
PubChem CID:	135125486
Reduced:	OSF3N4H17C21 (1)
Stoich.:	ABC3D4E17F21 (1)
Weight, g/mol:	408.196154
ΔH_f, kcal/mol:	-53.79
Dipole, Da:	2.86
IP(EA), eV:	-9.46(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2S,4R)-4-(4-fluoro-2-methoxyanilino)-2-methyl-6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1[C@@H]2[C@H](OC[C@@]2(N=C(S1)N)C3=C(C=CC(=C3)/C=C(/C4=NC=C(C=C4)C#N)\F)F)CF

DOS

IR

Vibrations