Geometry & MOs

Info

ID:	179831
PubChem CID:	76538611
Reduced:	F3N4O4C29H29 (1)
Stoich.:	A3B4C4D29E29 (1)
Weight, g/mol:	476.279884
ΔH_f, kcal/mol:	-171.3
Dipole, Da:	6.87
IP(EA), eV:	-9.32(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[5-[(5-ethyl-4-methyl-6-oxodiazinan-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

CCC(=NN=CC1=CC=CC=C1N(C)C(=O)OC)C(=NOCC)C2=CC=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F

DOS

IR

Vibrations