Geometry & MOs

Info

ID:	154761
PubChem CID:	56314280
Reduced:	OF4N5C25H27 (1)
Stoich.:	AB4C5D25E27 (1)
Weight, g/mol:	410.211804
ΔH_f, kcal/mol:	-161.6
Dipole, Da:	1.96
IP(EA), eV:	-8.94(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC(C)C1=C(C=NN1C2=NC=C(C=C2)C(F)(F)F)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations