Chemical ID: 4221918

COc1cccc(c1)N2C(=O)CC(C2=O)N3CCN(CC3)c4ccc(cc4)F
Chemical ID:
4221918
Name [?]:
3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methoxyphenyl)-pyrrolidine-2,5-dione
SMILES [?]:
COc1cccc(c1)N2C(=O)CC(C2=O)N3CCN(CC3)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H22FN3O3/c1-28-18-4-2-3-17(13-18)25-20(26)14-19(21(25)27)24-11-9-23(10-12-24)16-7-5-15(22)6-8-16/h2-8,13,19H,9-12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,24,26,23,27,18,20,17,21,8,12,25,22,7,3,13,10,14,28,19,16,9,11,15,2/E:(5,6)(7,8)(9,10)(11,12)/rA:28cCOCCCCCCNCOCCCONCCNCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s9s13;d14;s13;s16;s17;s18;s19;s16s20;s19;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22FN3O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:8.25075
Area:576.47
Solvation:-6.16102
Coulombic:-45.7599
Bond Count [?]
All:31
Single:23
Double:8
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:383.416
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.42
LogP (Chemaxon):2.69

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Descriptor Annotations

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