Geometry & MOs

Info

ID:

163435

PubChem CID:

57953137

Reduced:

N2H26C41 (1)

Stoich.:

A2B26C41 (1)

Weight, g/mol:

563.302016

ΔHf, kcal/mol:

194.92

Dipole, Da:

0.96

IP(EA), eV:

 -8.45(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(7R)-9-cyclopentyl-7-fluoro-5-methyl-6-oxo-7-prop-1-ynyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC=C2N=C1C3=C4C=CC=C5C4=C(C=C3)C6=C(C7=CC=CC=C7C(=C56)C8=CC=CC=C8)C9=CC=CC=C9

DOS

IR

Vibrations