Geometry & MOs

Info

ID:

227259

PubChem CID:

87560918

Reduced:

NOH10C12 (2)

Stoich.:

ABC10D12 (2)

Weight, g/mol:

1005.496039

ΔHf, kcal/mol:

41.65

Dipole, Da:

8.41

IP(EA), eV:

 -7.61(-0.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide;4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-ethyl-3-methoxybenzamide

Drug info:

PubChemData

Smile

CC1=C(C(C=C(N1)C2=CC=CC=C2)C#CC3=CC=CC=C3)C(=O)NC(=C=O)C

DOS

IR

Vibrations