Geometry & MOs

Info

ID:	425437
PubChem CID:	135126320
Reduced:	SF2O4N7C23H23 (1)
Stoich.:	AB2C4D7E23F23 (1)
Weight, g/mol:	478.269239
ΔH_f, kcal/mol:	-66.73
Dipole, Da:	1.53
IP(EA), eV:	-9.37(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-ethyl-7-[1-[4-[1-(4-prop-2-enoylpiperazin-1-yl)propyl]phenyl]ethylamino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one

Drug info:

PubChemData

Smile

CC1=NOC(=N1)COC2=NC=C(N=C2)C(=CC3=CC(=C(C=C3)F)C4(C5(CC5)S(=O)(=O)N(C(=N4)N)C)C)F

DOS

IR

Vibrations