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Chemical ID: 6044799
Chemical ID:
6044799
Name [?]:
2-allyl-5-(3-fluorophenyl)-8-(p-tolyl)-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
Cc1ccc(cc1)N2CC3=C(C2=O)C(NC(=O)N3CC=C)c4cccc(c4)F
InChi [?]:
InChI=1/C22H20FN3O2/c1-3-11-25-18-13-26(17-9-7-14(2)8-10-17)21(27)19(18)20(24-22(25)28)15-5-4-6-16(23)12-15/h3-10,12,20H,1,11,13H2,2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:21,1,20,24,23,25,3,7,4,6,19,27,9,2,22,26,5,10,11,14,12,16,28,15,18,8,13,17/E:(7,8)(9,10)/rA:28cCCCCCCCNCCCCOCNCONCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s8s11;d12;s11;s14;s15;d16;s10s16;s18;s19;d20;s14;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20FN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4525 |
Area: | 566.468 |
Solvation: | -3.7092 |
Coulombic: | -53.0467 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 377.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.91 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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