Geometry & MOs

Info

ID:	153922
PubChem CID:	56313263
Reduced:	OF2N5C22H23 (1)
Stoich.:	AB2C5D22E23 (1)
Weight, g/mol:	410.175419
ΔH_f, kcal/mol:	-30.89
Dipole, Da:	1.31
IP(EA), eV:	-8.67(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione

Drug info:

PubChemData

Smile

CC1=C(N=NN1C2=CC=C(C=C2)F)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations