Geometry & MOs

Info

ID:

325207

PubChem CID:

126681961

Reduced:

N5O5C44H45 (1)

Stoich.:

A5B5C44D45 (1)

Weight, g/mol:

639.273321

ΔHf, kcal/mol:

-74.68

Dipole, Da:

5.93

IP(EA), eV:

 -7.93(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aS)-3-[3-[[(12aR)-3-methoxy-5-oxo-12,12a-dihydro-7H-isoquinolino[2,3-b][2]benzazepin-2-yl]oxy]propoxy]-2-methyl-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-14-one

Drug info:

PubChemData

Smile

CC1=CC2=C(C[C@H]3C=NC4=C(C=C(C(=C4)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)NC(C)C)OC)C)C(=O)N3C2)C=C1

DOS

IR

Vibrations