Geometry & MOs

Info

ID:

163436

PubChem CID:

57955577

Reduced:

FO3N7C30H38 (1)

Stoich.:

AB3C7D30E38 (1)

Weight, g/mol:

523.25073

ΔHf, kcal/mol:

-71.7

Dipole, Da:

4.97

IP(EA), eV:

 -8.49(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(7R)-9-cyclopentyl-7-ethynyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-fluoro-N-[(3R)-piperidin-3-yl]benzamide

Drug info:

PubChemData

Smile

CC#C[C@]1(CN(C2=NC(=NC=C2N(C1=O)C)NC3=C(C=C(C=C3)C(=O)NC4CCN(CC4)C)OC)C5CCCC5)F

DOS

IR

Vibrations