Geometry & MOs

Info

ID:	66434
PubChem CID:	46504565
Reduced:	BrN5O5C31H36 (1)
Stoich.:	AB5C5D31E36 (1)
Weight, g/mol:	563.243164
ΔH_f, kcal/mol:	-132.53
Dipole, Da:	5.96
IP(EA), eV:	-8.4(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-dimethoxyphenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)N2C(=O)NC3=C(C2(C(=O)NCCCN4CCN(CC4)CC5=CC=CC=C5)O)C=C(C=C3)Br)OC

DOS

IR

Vibrations