Chemical ID: 7963907

Cc1ccc(cc1)CN2c3cc(ccc3OCC2=O)c4cc(cc(n4)c5ccc(cc5)Br)c6ccc(cc6)F
Chemical ID:
7963907
Name [?]:
3-[6-(4-bromophenyl)-4-(4-fluorophenyl)-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)c5ccc(cc5)Br)c6ccc(cc6)F
InChi [?]:
InChI=1/C33H24BrFN2O2/c1-21-2-4-22(5-3-21)19-37-31-18-25(10-15-32(31)39-20-33(37)38)30-17-26(23-8-13-28(35)14-9-23)16-29(36-30)24-6-11-27(34)12-7-24/h2-18H,19-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,27,31,34,38,13,28,30,35,37,14,23,21,11,8,17,2,5,33,26,12,22,29,36,24,20,10,15,18,32,39,25,9,19,16/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/rA:39nCCCCCCCCNCCCCCCOCCOCCCCCNCCCCCCBrCCCCCCF/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;s29;s22;s33;d34;s35;d36;d33s37;s36;/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;3.6845,-6.3731,.2168;3.4421,-5.4927,1.3067;2.0127,-5.0105,1.2909;1.3883,-4.8739,2.3218;2.4173,-3.8561,-4.6446;3.238,-4.0575,-5.7507;2.9141,-3.4379,-6.9592;1.7716,-2.6355,-7.0087;1.0012,-2.4824,-5.8606;1.3372,-3.0914,-4.7312;-.2139,-1.6323,-5.9014;-.5829,-.9964,-7.0853;-1.714,-.2067,-7.118;-2.4817,-.0456,-5.9776;-2.1193,-.6748,-4.799;-.9935,-1.4716,-4.7574;-4.0306,1.038,-6.0296;3.7629,-3.6265,-8.1614;4.8966,-4.4345,-8.0966;5.6831,-4.6072,-9.2169;5.3472,-3.9786,-10.4052;4.2212,-3.174,-10.4739;3.4257,-3.0009,-9.3602;6.1201,-4.1504,-11.4999;

Chemical Details

Atom Count
Formula:C15H17NO
All Atoms:63
Heavy Atoms:39
Chiral Atoms:0
ZAP Information [?]
Total:14.3571
Area:768.042
Solvation:-4.84398
Coulombic:-37.8896
Bond Count [?]
All:68
Single:52
Double:16
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:579.458
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:8.65
LogP (Chemaxon):8.31

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