Geometry & MOs

Info

ID:	228066
PubChem CID:	87563312
Reduced:	O2F4N4H24C27 (1)
Stoich.:	A2B4C4D24E27 (1)
Weight, g/mol:	512.183539
ΔH_f, kcal/mol:	-179.62
Dipole, Da:	3.7
IP(EA), eV:	-9.59(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-but-3-ynyl-6-(4-fluorobenzoyl)-2-[2-[4-(trifluoromethyl)phenyl]ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCN(C1=CC=C(C=C1)C(F)(F)F)C2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)F)C(=O)N2CCC#C

DOS

IR

Vibrations