Geometry & MOs

Info

ID:

320075

PubChem CID:

126658139

Reduced:

F2O6N10C63H76 (1)

Stoich.:

A2B6C10D63E76 (1)

Weight, g/mol:

855.334459

ΔHf, kcal/mol:

-284.1

Dipole, Da:

6.27

IP(EA), eV:

 -8.31(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-amino-N-[4-[[3-[1-amino-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]carbamoyl]isoquinolin-7-yl]-5-fluorophenyl]methoxy]phenyl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C3=NC4=C(N3)C=C(C=C4)[C@H]5CC[C@@H](N5C6=CC(=C(C(=C6)F)N7CCC(CC7)C8=CC=CC=C8)F)C9=CC1=C(C=C9)N=C(N1)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations