Geometry & MOs

Info

ID:

377183

PubChem CID:

134223221

Reduced:

FO2N8C27H37 (1)

Stoich.:

AB2C8D27E37 (1)

Weight, g/mol:

540.297265

ΔHf, kcal/mol:

-70.38

Dipole, Da:

5.12

IP(EA), eV:

 -8.56(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-methoxyphenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC2=NC=C(C(=N2)N[C@@H]3C[C@@H]4CCCN4C(C3)(C)C)F)N5C=NN(C5=O)CC(C)(C)O

DOS

IR

Vibrations