Geometry & MOs

Info

ID:

163437

PubChem CID:

57955579

Reduced:

F2O2N7C27H31 (1)

Stoich.:

A2B2C7D27E31 (1)

Weight, g/mol:

529.29768

ΔHf, kcal/mol:

-52.26

Dipole, Da:

3.42

IP(EA), eV:

 -8.64(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

Drug info:

PubChemData

Smile

CN1C2=CN=C(N=C2N(C[C@@](C1=O)(C#C)F)C3CCCC3)NC4=C(C=C(C=C4)C(=O)N[C@@H]5CCCNC5)F

DOS

IR

Vibrations