Geometry & MOs

Info

ID:	158126
PubChem CID:	56463028
Reduced:	O2F3N3H14C18 (1)
Stoich.:	A2B3C3D14E18 (1)
Weight, g/mol:	448.247441
ΔH_f, kcal/mol:	-164.01
Dipole, Da:	4.63
IP(EA), eV:	-9.09(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-methylbutanoyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

C1CC2=C(C=CC(=C2)OC(F)(F)F)N(C1)C(=O)C3=CN4C=CN=C4C=C3

DOS

IR

Vibrations