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Chemical ID: 6240227
Chemical ID:
6240227
Name [?]:
N-[8-(4-fluorophenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]-3,4-dimethoxy-benzamide
SMILES [?]:
COc1ccc(cc1OC)C(=O)Nc2c(nc3n2cccc3)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H18FN3O3/c1-28-17-11-8-15(13-18(17)29-2)22(27)25-21-20(14-6-9-16(23)10-7-14)24-19-5-3-4-12-26(19)21/h3-13H,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,10,21,20,22,24,28,5,25,27,4,19,7,23,6,26,3,8,17,15,14,11,29,16,13,18,12,2,9/E:(6,7)(9,10)/rA:29nCOCCCCCCOCCONCCNCNCCCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;d14;s15;d16;s14s17;s18;d19;s20;s17d21;s15;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18FN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.6588 |
Area: | 589.914 |
Solvation: | -7.08907 |
Coulombic: | -50.9275 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 391.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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