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Chemical ID: 7963889
Chemical ID:
7963889
Name [?]:
3-[4-(4-fluorophenyl)-6-phenyl-2-pyridyl]-10-(p-tolylmethyl)-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
Cc1ccc(cc1)CN2c3cc(ccc3OCC2=O)c4cc(cc(n4)c5ccccc5)c6ccc(cc6)F
InChi [?]:
InChI=1/C33H25FN2O2/c1-22-7-9-23(10-8-22)20-36-31-19-26(13-16-32(31)38-21-33(36)37)30-18-27(24-11-14-28(34)15-12-24)17-29(35-30)25-5-3-2-4-6-25/h2-19H,20-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,29,28,30,27,31,3,7,4,6,33,37,13,34,36,14,23,21,11,8,17,2,5,32,26,12,22,35,24,20,10,15,18,38,25,9,19,16/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:38nCCCCCCCCNCCCCCCOCCOCCCCCNCCCCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s9s17;d18;s12;s20;d21;s22;d23;d20s24;s24;s26;d27;s28;d29;d26s30;s22;s32;d33;s34;d35;d32s36;s35;/rC:-3.4273,-8.7785,-1;-2.5179,-7.6042,-.7448;-2.2307,-7.2214,.5521;-1.3965,-6.1443,.7861;-.8492,-5.4502,-.2767;-1.1356,-5.8335,-1.5735;-1.9664,-6.9133,-1.8076;.0595,-4.2753,-.0215;1.4434,-4.7431,.0887;2.2524,-4.9328,-1.0456;1.9336,-4.3194,-2.2421;2.7513,-4.5091,-3.3557;3.8838,-5.3157,-3.2525;4.1937,-5.9283,-2.0568;3.3802,-5.7462,-.9452;3.6842,-6.3735,.2167;3.442,-5.4932,1.3067;2.0127,-5.0105,1.2909;1.3883,-4.8739,2.3217;2.4173,-3.8561,-4.6446;3.238,-4.0576,-5.7508;2.9138,-3.4383,-6.9594;1.771,-2.6362,-7.0088;1.0008,-2.4831,-5.8608;1.3373,-3.0914,-4.7312;-.215,-1.6336,-5.9018;-.5846,-.9984,-7.0857;-1.7165,-.2093,-7.1181;-2.4834,-.0485,-5.9783;-2.1212,-.6767,-4.8004;-.9945,-1.4727,-4.758;3.7625,-3.627,-8.1616;4.8964,-4.4347,-8.0968;5.6825,-4.6078,-9.2172;5.3463,-3.9796,-10.4057;4.2201,-3.1753,-10.4744;3.425,-3.0017,-9.3604;6.1191,-4.1514,-11.5004;
Chemical Details
Atom Count
Formula: | C18H21NO |
All Atoms: | 63 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5782 |
Area: | 736.984 |
Solvation: | -4.84643 |
Coulombic: | -38.1692 |
Bond Count [?]
All: | 68 |
Single: | 52 |
Double: | 16 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 500.562 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.85 |
LogP (Chemaxon): | 7.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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