Geometry & MOs

Info

ID:	306082
PubChem CID:	125001590
Reduced:	FN3O3C25H26 (1)
Stoich.:	AB3C3D25E26 (1)
Weight, g/mol:	445.247775
ΔH_f, kcal/mol:	-109.31
Dipole, Da:	9.77
IP(EA), eV:	-8.72(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(6S)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methanone

Drug info:

PubChemData

Smile

CN1C=C(C2=CC=CC=C21)C(=O)N3CCC[C@@]4(CC3)CN(C(=O)CO4)C5=CC=C(C=C5)F

DOS

IR

Vibrations