Geometry & MOs

Info

ID:	361177
PubChem CID:	127302121
Reduced:	O2N5C20H21 (1)
Stoich.:	A2B5C20D21 (1)
Weight, g/mol:	394.180504
ΔH_f, kcal/mol:	20.23
Dipole, Da:	10.05
IP(EA), eV:	-8.76(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-1-methylcinnolin-4-one

Drug info:

PubChemData

Smile

CN1C2=CC=CC=C2C(=O)C(=N1)C(=O)N3CCN(CC3)CC4=CC=NC=C4

DOS

IR

Vibrations