CID 73335441

Diazepinone derivative 4

Structural Information

Molecular Formula
C24H19FN4O2
SMILES
COC1=NC=CC(=C1)C2=NCC(=O)N3CCC4=C(C=CC=C4C3=C2)C5=CN=C(C=C5)F
InChI
InChI=1S/C24H19FN4O2/c1-31-23-11-15(7-9-26-23)20-12-21-19-4-2-3-17(16-5-6-22(25)28-13-16)18(19)8-10-29(21)24(30)14-27-20/h2-7,9,11-13H,8,10,14H2,1H3
InChIKey
GISRGWUSGUAUMX-UHFFFAOYSA-N
Compound name
9-(6-fluoropyridin-3-yl)-2-(2-methoxypyridin-4-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

414.1492 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.15648 204.8
[M+Na]+ 437.13842 214.1
[M-H]- 413.14192 210.9
[M+NH4]+ 432.18302 211.0
[M+K]+ 453.11236 210.1
[M+H-H2O]+ 397.14646 190.8
[M+HCOO]- 459.14740 217.0
[M+CH3COO]- 473.16305 212.1
[M+Na-2H]- 435.12387 208.0
[M]+ 414.14865 201.4
[M]- 414.14975 201.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe