Geometry & MOs

Info

ID:	80238
PubChem CID:	49833684
Reduced:	FO3N4H27C30 (1)
Stoich.:	AB3C4D27E30 (1)
Weight, g/mol:	434.211804
ΔH_f, kcal/mol:	-56.27
Dipole, Da:	2.39
IP(EA), eV:	-8.91(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(fluoromethyl)piperidin-1-yl]-[7-[4-(1H-imidazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

Drug info:

PubChemData

Smile

C1CN([C@@H](CC1=O)C2=CC=C(C=C2)F)C(=O)N3CCOC4=C(C3)C=C(C=C4)C5=CC=C(C=C5)C6=NC=CN6

DOS

IR

Vibrations