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Chemical ID: 6240300
Chemical ID:
6240300
Name [?]:
N-[8-(4-fluorophenyl)-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]-4-methoxy-benzamide
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(=O)c3ccc(cc3)OC)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H18FN3O2/c1-14-11-12-26-19(13-14)24-20(15-3-7-17(23)8-4-15)21(26)25-22(27)16-5-9-18(28-2)10-6-16/h3-13H,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,21,23,27,15,19,24,26,16,18,3,4,7,2,22,14,25,17,6,9,10,12,28,8,11,5,13,20/E:(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCNCCNCCNCOCCCCCCOCCCCCCCF/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s9;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18FN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.56293 |
Area: | 577.415 |
Solvation: | -4.87244 |
Coulombic: | -44.893 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 375.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.84 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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