Geometry & MOs

Info

ID:

83525

PubChem CID:

49857702

Reduced:

BFN3O5C34H39 (1)

Stoich.:

ABC3D5E34F39 (1)

Weight, g/mol:

595.321752

ΔHf, kcal/mol:

-261.23

Dipole, Da:

6.69

IP(EA), eV:

 -9.18(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-(3-methoxyphenyl)-3-[[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-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=C4)F)NC(=O)CC(C5=CC(=CC=C5)OC)NC(=O)C6=CN=CC=C6

DOS

IR

Vibrations