Geometry & MOs

Info

ID:	333384
PubChem CID:	127251936
Reduced:	FSO3N5C21H26 (1)
Stoich.:	ABC3D5E21F26 (1)
Weight, g/mol:	447.174039
ΔH_f, kcal/mol:	-127.14
Dipole, Da:	6.61
IP(EA), eV:	-9.23(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[7-(4-fluoro-3-methylphenyl)sulfonyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)S(=O)(=O)N2CCC(C2)C3=NC4=C(CCN(C4)C(=O)C)C(=N3)NC)F

DOS

IR

Vibrations