Geometry & MOs

Info

ID:

180332

PubChem CID:

76616877

Reduced:

ClF3O6N7C41H55 (1)

Stoich.:

AB3C6D7E41F55 (1)

Weight, g/mol:

874.411994

ΔHf, kcal/mol:

-417.98

Dipole, Da:

9.22

IP(EA), eV:

 -8.63(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[1-[2-oxo-2-(2-piperidin-1-ylethoxy)ethyl]piperidin-4-yl]piperazin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1(CCN(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)C(=O)OCCN(C)C

DOS

IR

Vibrations