Geometry & MOs

Info

ID:

312638

PubChem CID:

126607073

Reduced:

ClFNO21C91H95 (1)

Stoich.:

ABCD21E91F95 (1)

Weight, g/mol:

515.177583

ΔHf, kcal/mol:

-760.67

Dipole, Da:

5.17

IP(EA), eV:

 -8.71(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(10R,15S)-15-[4-(3-chloro-2-fluorophenyl)-2-oxopyridin-1-yl]-10-methyl-8,17-diazatricyclo[14.3.1.02,7]icosa-1(20),2,4,6,16,18-hexaen-9-one

Drug info:

PubChemData

Smile

CC1(C2=C(C=C(C=C2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C4=CC(=C(C=C4)C#N)CC5=CC=C(C=C5)OCC6C7=C(C=CC(=C7)OC[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C9=CC(=C(C=C9)Cl)CC2=CC(=C(C=C2)OCC2C3=CC=CC=C3C(O2)(C)C)F)O)O)O)C(O6)(C)C)O)O)O)C(O1)COC1=CC=C(C=C1)CC1=CC(=CC=C1)[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C

DOS

IR

Vibrations