Geometry & MOs

Info

ID:	227938
PubChem CID:	87563095
Reduced:	O4N5H31C32 (1)
Stoich.:	A4B5C31D32 (1)
Weight, g/mol:	458.187795
ΔH_f, kcal/mol:	36.83
Dipole, Da:	6.77
IP(EA), eV:	-8.89(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CNC2=NC(=CC(=N2)C(=O)NO)C3=CC=C(C=C3)C#CC4=CC=C(C=C4)CN5CCOCC5

DOS

IR

Vibrations