Geometry & MOs

Info

ID:

312631

PubChem CID:

126607002

Reduced:

ClF2N4O4H31C33 (1)

Stoich.:

AB2C4D4E31F33 (1)

Weight, g/mol:

613.205609

ΔHf, kcal/mol:

-178.43

Dipole, Da:

4.43

IP(EA), eV:

 -8.52(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-5-(pyridin-3-ylamino)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C3=CC(=C(C=C3NC1=O)NC)C(=O)/C=C/O)N4CCC(=CC4=O)C5=C(C=CC(=C5F)Cl)F

DOS

IR

Vibrations