Geometry & MOs

Info

ID:	180482
PubChem CID:	76639693
Reduced:	F5N6H13C24 (1)
Stoich.:	A5B6C13D24 (1)
Weight, g/mol:	446.211804
ΔH_f, kcal/mol:	23.19
Dipole, Da:	13.01
IP(EA), eV:	-7.19(-2.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-6-(pyridin-2-ylmethoxy)-3,4-dihydroisoquinolin-1-one

Drug info:

PubChemData

Smile

CC1(C2=[N+]3C(=CC=C2)N4C(=CC(=N4)C(F)(F)F)C35C6=NC(=C(C(=C6C7=[N+]5C1=CC=C7)F)[N+]#[C-])F)C

DOS

IR

Vibrations