Geometry & MOs

Info

ID:

437464

PubChem CID:

135226389

Reduced:

F2O3N11C32H35 (1)

Stoich.:

A2B3C11D32E35 (1)

Weight, g/mol:

644.298328

ΔHf, kcal/mol:

-2.36

Dipole, Da:

10.08

IP(EA), eV:

 -8.64(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(4R,5S)-5-(2-fluoropyridin-4-yl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-5-[2-[(1R,5S)-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]pyrimidin-5-yl]-2-phenylpyrazol-3-yl]urea

Drug info:

PubChemData

Smile

CC1=C(N(N=C1C2=CN=C(N=C2)N3CCN(CC3)CC#N)C4=CC=CC=C4)NC(=O)N[C@@H]5CN(O[C@H]5C6=CC(=NC(=C6)F)F)CCOC

DOS

IR

Vibrations