Geometry & MOs

Info

ID:	319189
PubChem CID:	126655279
Reduced:	F2O4N5C30H33 (1)
Stoich.:	A2B4C5D30E33 (1)
Weight, g/mol:	503.196883
ΔH_f, kcal/mol:	-187.13
Dipole, Da:	2.18
IP(EA), eV:	-8.53(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-(oxan-4-yl)pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC2=C(C1=O)C(=CC(=N2)C3=C(C=CC=C3F)F)N4C=CC(=N4)N5CCC6(CC5)CCOCC6

DOS

IR

Vibrations