Geometry & MOs

Info

ID:	419422
PubChem CID:	135108146
Reduced:	FSN2O2C21H25 (1)
Stoich.:	ABC2D2E21F25 (1)
Weight, g/mol:	644.368619
ΔH_f, kcal/mol:	-61.45
Dipole, Da:	4.21
IP(EA), eV:	-8.72(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,5S)-2-[(4-methoxyphenyl)methyl]-4,5-dimethyl-11-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]-1,4,7,11-tetrazacyclopentadecane-3,6,15-trione

Drug info:

PubChemData

Smile

COC1=C(C(=CC=C1)F)C(=O)N2CCCN(CC2)CCSC3=CC=CC=C3

DOS

IR

Vibrations