Geometry & MOs

Info

ID:

192884

PubChem CID:

78321977

Reduced:

ClFO3N6C32H32 (1)

Stoich.:

ABC3D6E32F32 (1)

Weight, g/mol:

601.225596

ΔHf, kcal/mol:

-42.36

Dipole, Da:

9.94

IP(EA), eV:

 -8.5(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(4-methylpiperidin-1-yl)but-2-en-1-one

Drug info:

PubChemData

Smile

CN1CCN(CC1)C/C=C/C(=O)N2CCOC3=C2C=C4C(=C3)N=CN=C4NC5=CC(=C(C=C5)OCC6=CC(=CC=C6)F)Cl

DOS

IR

Vibrations