Chemical ID: 5513312

COc1ccc(cc1OC)N2C(=O)CC(C2=O)N3CCN(CC3)c4ccccc4F
Chemical ID:
5513312
Name [?]:
1-(3,4-dimethoxyphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-pyrrolidine-2,5-dione
SMILES [?]:
COc1ccc(cc1OC)N2C(=O)CC(C2=O)N3CCN(CC3)c4ccccc4F
InChi [?]:
InChI=1/C22H24FN3O4/c1-29-19-8-7-15(13-20(19)30-2)26-21(27)14-18(22(26)28)25-11-9-24(10-12-25)17-6-4-3-5-16(17)23/h3-8,13,18H,9-12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,27,26,28,25,5,4,20,22,19,23,7,14,6,29,24,15,3,8,12,16,30,21,18,11,13,17,2,9/E:(9,10)(11,12)/rA:30cCOCCCCCCOCNCOCCCONCCNCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;d12;s12;s14;s11s15;d16;s15;s18;s19;s20;s21;s18s22;s21;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H24FN3O4
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:6.96565
Area:611.67
Solvation:-8.32611
Coulombic:-52.8503
Bond Count [?]
All:33
Single:25
Double:8
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:413.442
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:2.07
LogP (Chemaxon):2.44

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Descriptor Annotations

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