Geometry & MOs

Info

ID:

180191

PubChem CID:

76594209

Reduced:

FO4N7C39H46 (1)

Stoich.:

AB4C7D39E46 (1)

Weight, g/mol:

682.364282

ΔHf, kcal/mol:

-134.47

Dipole, Da:

4.58

IP(EA), eV:

 -8.66(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 4-[[4-[3-[3-(4-aminocyclohexyl)-6-fluoro-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]phenyl]phenyl]methyl]-1,4-diazepane-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=CC2=NC(=CN12)CNC3CCC(CC3)N4C(=O)C5CC(CNC5N(C4=O)C6=CC=CC(=C6)C7=C(C=C(C=C7)O)CN8CCOCC8)F

DOS

IR

Vibrations