Geometry & MOs

Info

ID:	49791
PubChem CID:	11533832
Reduced:	ClFO3N6C26H30 (1)
Stoich.:	ABC3D6E26F30 (1)
Weight, g/mol:	528.229204
ΔH_f, kcal/mol:	-97.11
Dipole, Da:	4.53
IP(EA), eV:	-8.38(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)propyl]-4-methyl-N-piperidin-4-ylbenzamide

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)CC4CCCN4)NC5=C(C=C(C=C5)Cl)F)OC

DOS

IR

Vibrations