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Chemical ID: 6454828
Chemical ID:
6454828
Name [?]:
azepan-1-yl-[4-(4-bromophenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-dien-8-yl]-methanone
SMILES [?]:
c1cc(ccc1C2CC(n3c(cc(n3)C(=O)N4CCCCCC4)N2)C(F)(F)F)Br
InChi [?]:
InChI=1/C20H22BrF3N4O/c21-14-7-5-13(6-8-14)15-11-17(20(22,23)24)28-18(25-15)12-16(26-28)19(29)27-9-3-1-2-4-10-27/h5-8,12,15,17,25H,1-4,9-11H2
InChi Info:
AuxInfo=1/0/N:20,21,19,22,1,5,2,4,18,23,8,12,6,3,7,13,9,11,15,25,29,26,27,28,24,14,17,10,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(22,23,24)/rA:29cCCCCCCCCCNCCCNCONCCCCCCNCFFFBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s12;s10d13;s13;d15;s15;s17;s18;s19;s20;s21;s17s22;s7s11;s9;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22BrF3N4O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.2338 |
Area: | 571.269 |
Solvation: | -3.04792 |
Coulombic: | -54.53 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 471.314 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.64 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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