Chemical ID: 6044799

Cc1ccc(cc1)N2CC3=C(C2=O)C(NC(=O)N3CC=C)c4cccc(c4)F
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

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Descriptor Annotations

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