Chemical ID: 7966706

COc1ccc(cc1)c2cc3n(n2)C(CC(=N3)c4ccc(cc4)F)c5ccc(cc5)F
Chemical ID:
7966706
Name [?]:
3,5-bis(4-fluorophenyl)-8-(4-methoxyphenyl)-2,6,7-triazabicyclo[4.3.0]nona-2,7,9-triene
SMILES [?]:
COc1ccc(cc1)c2cc3n(n2)C(CC(=N3)c4ccc(cc4)F)c5ccc(cc5)F
InChi [?]:
InChI=1/C25H19F2N3O/c1-31-21-12-6-17(7-13-21)23-15-25-28-22(16-2-8-19(26)9-3-16)14-24(30(25)29-23)18-4-10-20(27)11-5-18/h2-13,15,24H,14H2,1H3/t24-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,19,23,26,30,5,7,20,22,27,29,4,8,15,10,18,6,25,21,28,3,16,9,14,11,24,31,17,13,12,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/it:im/rA:31cCOCCCCCCCCCNNCCCNCCCCCCFCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;s15;s11d16;s16;s18;d19;s20;d21;d18s22;s21;s14;s25;d26;s27;d28;d25s29;s28;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;.647,-.3819,-1.1328;1.1361,.581,-2.005;1.7911,.2005,-3.1576;1.9616,-1.152,-3.4462;1.4696,-2.1164,-2.5689;.8204,-1.73,-1.415;2.6657,-1.5647,-4.686;2.8988,-2.8908,-5.0969;3.586,-2.8401,-6.2775;3.7513,-1.5138,-6.5992;3.174,-.7497,-5.5926;4.4264,-1.0896,-7.8296;5.4628,-2.1581,-8.1943;4.9033,-3.5413,-8.0185;4.0462,-3.838,-7.0796;5.3376,-4.6022,-8.9405;6.2589,-4.3182,-9.9541;6.662,-5.3167,-10.8141;6.1561,-6.6004,-10.6767;5.2425,-6.8886,-9.6741;4.8355,-5.9006,-8.8038;6.5546,-7.5746,-11.5236;5.115,.2316,-7.6031;6.0986,.3412,-6.6378;6.7311,1.5522,-6.4295;6.3794,2.6558,-7.188;5.3941,2.5448,-8.1545;4.7667,1.3315,-8.3646;6.9967,3.8402,-6.9849;

Chemical Details

Atom Count
Formula:C15H23NO
All Atoms:50
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:10.1547
Area:625.024
Solvation:-5.47092
Coulombic:-27.3136
Bond Count [?]
All:54
Single:42
Double:12
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:415.435
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.79
LogP (Chemaxon):5.95

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Descriptor Annotations

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