Geometry & MOs

Info

ID:

447454

PubChem CID:

135283013

Reduced:

ClFN4O5C32H32 (1)

Stoich.:

ABC4D5E32F32 (1)

Weight, g/mol:

620.176867

ΔHf, kcal/mol:

-192.4

Dipole, Da:

2.71

IP(EA), eV:

 -9.64(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-4-fluoro-6-[1-(4-fluoro-1-methylpiperidin-4-yl)-1-hydroxypropyl]-3-(2-hydroxyethoxy)isoindol-1-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCC(CC1)C(C2=CC3=C(C(=C2)F)C(N(C3=O)CC4=NC=C(C=C4)C#N)(C5=CC=C(C=C5)Cl)O)O

DOS

IR

Vibrations