Geometry & MOs

Info

ID:	163439
PubChem CID:	57955583
Reduced:	F2O4N7C28H35 (1)
Stoich.:	A2B4C7D28E35 (1)
Weight, g/mol:	421.172559
ΔH_f, kcal/mol:	-202.94
Dipole, Da:	4.87
IP(EA), eV:	-8.76(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-cyclopentyl-7,7-difluoro-2-(5-fluoro-2-methoxyanilino)-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

Drug info:

PubChemData

Smile

CC(=O)N1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC

DOS

IR

Vibrations