Geometry & MOs

Info

ID:

180328

PubChem CID:

76616873

Reduced:

ClF3O7N8C41H54 (1)

Stoich.:

AB3C7D8E41F54 (1)

Weight, g/mol:

904.422559

ΔHf, kcal/mol:

-430.16

Dipole, Da:

4.38

IP(EA), eV:

 -8.76(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-(3-morpholin-4-ylpropoxy)-3-oxopropyl]piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CN(C)CCCOC(=O)C(=O)N1CCN(CC1)C2CCN(CC2)C(=O)C(CC3=CC(=C(C(=C3)Cl)N)C(F)(F)F)OC(=O)N4CCC(CC4)N5CCC6=CC=CC=C6NC5=O

DOS

IR

Vibrations