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Chemical ID: 7963914
Chemical ID:
7963914
Name [?]:
3-[4,6-bis(4-fluorophenyl)-2-pyridyl]-10-[(4-chlorophenyl)methyl]-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
c1cc(ccc1CN2c3cc(ccc3OCC2=O)c4cc(cc(n4)c5ccc(cc5)F)c6ccc(cc6)F)Cl
InChi [?]:
InChI=1/C32H21ClF2N2O2/c33-25-8-1-20(2-9-25)18-37-30-17-23(7-14-31(30)39-19-32(37)38)29-16-24(21-3-10-26(34)11-4-21)15-28(36-29)22-5-12-27(35)13-6-22/h1-17H,18-19H2
InChi Info:
AuxInfo=1/0/N:1,5,33,37,26,30,12,2,4,34,36,27,29,13,22,20,10,7,16,6,32,25,11,21,3,35,28,23,19,9,14,17,39,38,31,24,8,18,15/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/rA:39nCCCCCCCNCCCCCCOCCOCCCCCNCCCCCCFCCCCCCFCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;s8s16;d17;s11;s19;d20;s21;d22;d19s23;s23;s25;d26;s27;d28;d25s29;s28;s21;s32;d33;s34;d35;d32s36;s35;s3;/rC:-1.8446,-2.8947,-1.2004;-2.6512,-3.6374,-2.0418;-3.787,-3.0691,-2.5905;-4.1147,-1.7575,-2.2966;-3.3073,-1.0157,-1.455;-2.1725,-1.5841,-.9071;-1.2928,-.775,.0107;-1.7578,-.9265,1.3917;-1.3498,-2.0059,2.1952;-.2135,-2.7245,1.876;.1839,-3.7862,2.6882;-.5682,-4.1134,3.8156;-1.7029,-3.3943,4.1264;-2.1064,-2.3389,3.3178;-3.2362,-1.6561,3.6228;-3.0282,-.2691,3.389;-2.5999,-.0294,1.9636;-3.0023,.9326,1.344;1.4012,-4.5644,2.3537;1.7847,-5.6255,3.1689;2.9325,-6.3515,2.8447;3.6538,-5.9801,1.7075;3.2072,-4.9075,.9423;2.1086,-4.2444,1.2785;3.9655,-4.5041,-.267;5.115,-5.2005,-.6358;5.8169,-4.8222,-1.7616;5.3806,-3.7515,-2.5253;4.2383,-3.0562,-2.1623;3.5273,-3.431,-1.0411;6.0712,-3.384,-3.6267;3.3755,-7.4891,3.6877;2.6416,-7.8501,4.8161;3.0569,-8.909,5.5969;4.2021,-9.6129,5.2609;4.9348,-9.2574,4.1399;4.5235,-8.2035,3.3502;4.6057,-10.6486,6.0288;-4.8004,-4.0012,-3.6479;
Chemical Details
Atom Count
Formula: | C11H20N2O2 |
All Atoms: | 60 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2285 |
Area: | 757.408 |
Solvation: | -5.70667 |
Coulombic: | -41.4048 |
Bond Count [?]
All: | 65 |
Single: | 49 |
Double: | 16 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 538.971 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 8.19 |
LogP (Chemaxon): | 7.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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