CID 16077089

[2-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone

Structural Information

Molecular Formula
C35H31FN4O3
SMILES
C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC=C(C=C3)C4=NN5C(C4)C6=CC=CC=C6OC5C(=O)C7=CC=C(C=C7)F
InChI
InChI=1S/C35H31FN4O3/c36-28-16-14-26(15-17-28)33(41)35-40-31(29-8-4-5-9-32(29)43-35)22-30(37-40)25-10-12-27(13-11-25)34(42)39-20-18-38(19-21-39)23-24-6-2-1-3-7-24/h1-17,31,35H,18-23H2
InChIKey
OQADRQAAPYHCGZ-UHFFFAOYSA-N
Compound name
[2-[4-(4-benzylpiperazine-1-carbonyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.23804 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.24532 240.3
[M+Na]+ 597.22726 242.7
[M-H]- 573.23076 249.2
[M+NH4]+ 592.27186 238.0
[M+K]+ 613.20120 234.6
[M+H-H2O]+ 557.23530 222.7
[M+HCOO]- 619.23624 244.3
[M+CH3COO]- 633.25189 242.5
[M+Na-2H]- 595.21271 234.1
[M]+ 574.23749 233.8
[M]- 574.23859 233.8
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

No patent data available for this compound.