Geometry & MOs

Info

ID:	426826
PubChem CID:	135154086
Reduced:	O2N6C27H28 (1)
Stoich.:	A2B6C27D28 (1)
Weight, g/mol:	420.136446
ΔH_f, kcal/mol:	35.79
Dipole, Da:	5.63
IP(EA), eV:	-9.04(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[1-[6-chloro-2-(hydroxymethyl)-5-methylpyrimidin-4-yl]-3-fluoropiperidin-4-yl]oxy-2-methyl-3H-isoindol-1-one

Drug info:

PubChemData

Smile

CC1=CC(=NN=C1N2CCC(CC2)OC3=CC=CC(=C3)C#N)C(=O)N[C@H]4CCC5=C(C4)C=CC=N5

DOS

IR

Vibrations