Geometry & MOs

Info

ID:	306112
PubChem CID:	125001664
Reduced:	F3N5C17H20 (1)
Stoich.:	A3B5C17D20 (1)
Weight, g/mol:	453.216475
ΔH_f, kcal/mol:	-99.49
Dipole, Da:	2.11
IP(EA), eV:	-8.8(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(6S)-4-methyl-6-(quinolin-8-ylmethyl)-1,4-diazepan-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone

Drug info:

PubChemData

Smile

CC(C)N1CC[C@@H](C1)C2=NC(=NC=C2)NC3=NC=CC(=C3)C(F)(F)F

DOS

IR

Vibrations