Geometry & MOs

Info

ID:

66422

PubChem CID:

46504547

Reduced:

FN3O3C34H40 (1)

Stoich.:

AB3C3D34E40 (1)

Weight, g/mol:

558.300619

ΔHf, kcal/mol:

-107.34

Dipole, Da:

9.32

IP(EA), eV:

 -8.89(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(4-ethylpiperazin-1-yl)propyl]-2-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

CC1CC(CN(C1)CCCNC(=O)C2C(N(C(=O)C3=CC=CC=C23)CC4=CC=C(C=C4)F)C5=CC=C(C=C5)OC)C

DOS

IR

Vibrations