CID 6480871

3-quinolinecarboxylic acid, 7-[4-[[3-[[4-amino-5-[(4-chlorophenyl)methyl]-2-pyrimidinyl]amino]-2,3-dihydro-5-methyl-2-oxo-1h-indol-1-yl]methyl]-1-piperazinyl]-6-fluoro-1,4-dihydro-1-methyl-4-oxo-

Structural Information

Molecular Formula
C36H34ClFN8O4
SMILES
CC1=CC2=C(C=C1)N(C(=O)C2NC3=NC=C(C(=N3)N)CC4=CC=C(C=C4)Cl)CN5CCN(CC5)C6=C(C=C7C(=C6)N(C=C(C7=O)C(=O)O)C)F
InChI
InChI=1S/C36H34ClFN8O4/c1-20-3-8-28-24(13-20)31(41-36-40-17-22(33(39)42-36)14-21-4-6-23(37)7-5-21)34(48)46(28)19-44-9-11-45(12-10-44)30-16-29-25(15-27(30)38)32(47)26(35(49)50)18-43(29)2/h3-8,13,15-18,31H,9-12,14,19H2,1-2H3,(H,49,50)(H3,39,40,41,42)
InChIKey
FEPGRZZAFMLQQR-UHFFFAOYSA-N
Compound name
7-[4-[[3-[[4-amino-5-[(4-chlorophenyl)methyl]pyrimidin-2-yl]amino]-5-methyl-2-oxo-3H-indol-1-yl]methyl]piperazin-1-yl]-6-fluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.23755 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.24483 268.3
[M+Na]+ 719.22677 274.9
[M-H]- 695.23027 275.4
[M+NH4]+ 714.27137 261.3
[M+K]+ 735.20071 264.9
[M+H-H2O]+ 679.23481 251.6
[M+HCOO]- 741.23575 268.4
[M+CH3COO]- 755.25140 269.0
[M+Na-2H]- 717.21222 260.8
[M]+ 696.23700 268.0
[M]- 696.23810 268.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.