Geometry & MOs

Info

ID:

66420

PubChem CID:

46504545

Reduced:

FN3O5C31H32 (1)

Stoich.:

AB3C5D31E32 (1)

Weight, g/mol:

607.248249

ΔHf, kcal/mol:

-189.0

Dipole, Da:

1.85

IP(EA), eV:

 -9.08(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one

Drug info:

PubChemData

Smile

CCOC(=O)N1CCN(CC1)C(=O)C2C(N(C(=O)C3=CC=CC=C23)CC4=CC=C(C=C4)F)C5=CC=C(C=C5)OC

DOS

IR

Vibrations