Geometry & MOs

Info

ID:	154661
PubChem CID:	56314148
Reduced:	FO2N4C24H27 (1)
Stoich.:	AB2C4D24E27 (1)
Weight, g/mol:	396.221306
ΔH_f, kcal/mol:	-35.07
Dipole, Da:	7.23
IP(EA), eV:	-8.76(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-tert-butylphenyl)-2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethane-1,2-dione

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)N2C=CC(=N2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations