Geometry & MOs

Info

ID:

83369

PubChem CID:

49857504

Reduced:

BN3O5C35H42 (1)

Stoich.:

AB3C5D35E42 (1)

Weight, g/mol:

599.29668

ΔHf, kcal/mol:

-220.39

Dipole, Da:

6.52

IP(EA), eV:

 -9.16(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[[(1R)-2-(2-fluorophenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-(3-methoxyphenyl)-3-oxopropyl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC4=CC=CC=C4C)NC(=O)CC(C5=CC(=CC=C5)OC)NC(=O)C6=CN=CC=C6

DOS

IR

Vibrations