Geometry & MOs

Info

ID:	359769
PubChem CID:	127299813
Reduced:	FO2N3H20C21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	395.16452
ΔH_f, kcal/mol:	-50.07
Dipole, Da:	4.6
IP(EA), eV:	-8.7(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=C(C=C(C=C2)C#N)F)NC(=O)C3=CC4=C(COC4)C=C3

DOS

IR

Vibrations