Geometry & MOs

Info

ID:	184856
PubChem CID:	77221427
Reduced:	ClFO3N5C29H29 (1)
Stoich.:	ABC3D5E29F29 (1)
Weight, g/mol:	445.160183
ΔH_f, kcal/mol:	-105.38
Dipole, Da:	2.82
IP(EA), eV:	-9.09(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-fluoro-N-[(3-fluorophenyl)-(2-oxocyclopropyl)methyl]-3-methyl-2-pyridin-3-yl-1H-isoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)C(C(=O)N1CC2CC1CN2C(=O)C3=CC4=C(N3)C=C(C=C4)F)NC(=O)C5=CC6=C(N5)C=C(C=C6)Cl

DOS

IR

Vibrations