Geometry & MOs

Info

ID:	153513
PubChem CID:	56312748
Reduced:	FOSN4C22H29 (1)
Stoich.:	ABCD4E22F29 (1)
Weight, g/mol:	427.22712
ΔH_f, kcal/mol:	-49.75
Dipole, Da:	6.15
IP(EA), eV:	-8.55(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-[4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]carbamate

Drug info:

PubChemData

Smile

CC1=C(C(=NC(=N1)SC)C)CCC(=O)N2CCCN(CC2)CC3=CC=CC=C3F

DOS

IR

Vibrations