Geometry & MOs

Info

ID:	227285
PubChem CID:	87561040
Reduced:	O2N3F6H25C31 (1)
Stoich.:	A2B3C6D25E31 (1)
Weight, g/mol:	298.136053
ΔH_f, kcal/mol:	-306.71
Dipole, Da:	2.36
IP(EA), eV:	-9.28(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-9-cyclopentyl-7-fluoro-5,7-dimethyl-6,8-dihydropyrimido[4,5-b][1,4]diazepine

Drug info:

PubChemData

Smile

C1CN(CC2=C1C=C(C=C2)OC3=NC(=C(C=C3)C(=O)N)CC4=CC=C(C=C4)C(F)(F)F)CC5=CC=C(C=C5)C(F)(F)F

DOS

IR

Vibrations