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-fluoro-3-pyridinyl)-2-(2-methoxy-4-pyridinyl)-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: 18
Patents: 414.1492 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	415.156476	204.8
[M+Na]+	437.138418	214.1
[M-H]-	413.141924	210.9
[M+NH4]+	432.183023	211.0
[M+K]+	453.112358	210.1
[M+H-H2O]+	397.146460	190.8
[M+HCOO]-	459.147401	217.0
[M+CH3COO]-	473.163051	212.1
[M+Na-2H]-	435.123866	208.0
[M]+	414.14865142	201.4
[M]-	414.14974858	201.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe