Geometry & MOs

Info

ID:

445452

PubChem CID:

135267136

Reduced:

O2N6F7H29C36 (1)

Stoich.:

A2B6C7D29E36 (1)

Weight, g/mol:

725.223687

ΔHf, kcal/mol:

-248.52

Dipole, Da:

7.32

IP(EA), eV:

 -9.11(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1-oxo-2,3-dihydroisoindol-4-yl)pyridin-2-yl]ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=CN=C3C(=C2)C=CN3)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@H]7CC[C@H]7C6(F)F)C(=N5)C(F)(F)F)O

DOS

IR

Vibrations