Geometry & MOs

Info

ID:	414652
PubChem CID:	135087611
Reduced:	FSO2N5C21H22 (1)
Stoich.:	ABC2D5E21F22 (1)
Weight, g/mol:	311.163377
ΔH_f, kcal/mol:	-30.96
Dipole, Da:	4.22
IP(EA), eV:	-9.2(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

isoquinolin-1-yl-[(1S,5S)-7-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

Drug info:

PubChemData

Smile

CC1=CN2C(=NC(=C2F)C(=O)N3[C@@H]4CC[C@H]3[C@@](C4)(CC5=CSC=N5)C(=O)NC)C=C1

DOS

IR

Vibrations