Geometry & MOs

Info

ID:	300040
PubChem CID:	118043929
Reduced:	OF3N7H16C22 (1)
Stoich.:	AB3C7D16E22 (1)
Weight, g/mol:	450.141594
ΔH_f, kcal/mol:	-40.69
Dipole, Da:	8.3
IP(EA), eV:	-9.54(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2,3-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

Drug info:

PubChemData

Smile

CCC(C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC(=CC(=C3)F)F)NC4=NC=NC5=C4NC=N5

DOS

IR

Vibrations