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Chemical ID: 7963828

c1ccc(cc1)CN2c3cc(ccc3OCC2=O)c4cc(cc(n4)c5ccc(cc5)F)c6ccccc6

Chemical ID:

7963828

Name [?]:

10-benzyl-3-[6-(4-fluorophenyl)-4-phenyl-2-pyridyl]-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one

SMILES [?]:

c1ccc(cc1)CN2c3cc(ccc3OCC2=O)c4cc(cc(n4)c5ccc(cc5)F)c6ccccc6

InChi [?]:

InChI=1/C32H23FN2O2/c33-27-14-11-24(12-15-27)28-17-26(23-9-5-2-6-10-23)18-29(34-28)25-13-16-31-30(19-25)35(32(36)21-37-31)20-22-7-3-1-4-8-22/h1-19H,20-21H2

InChi Info:

AuxInfo=1/0/N:1,35,2,6,34,36,3,5,33,37,26,30,12,27,29,13,22,20,10,7,16,4,32,25,11,21,28,23,19,9,14,17,31,24,8,18,15/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:37nCCCCCCCNCCCCCCOCCOCCCCCNCCCCCCFCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;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;/rC:6.9142,-1.6767,-2.6923;5.9474,-2.621,-2.4019;4.911,-2.3073,-1.5426;4.8416,-1.0494,-.9735;5.809,-.1054,-1.2633;6.8446,-.4186,-2.1236;3.7112,-.7071,-.0376;4.0901,-1.0558,1.3339;4.8297,-.1755,2.1434;4.8801,1.1728,1.8451;5.6097,2.035,2.6631;6.2816,1.5296,3.7752;6.2307,.1825,4.0646;5.5087,-.6818,3.2507;5.4868,-2.0065,3.5342;4.1791,-2.5169,3.3085;3.7407,-2.2427,1.891;3.1019,-3.0622,1.2653;5.6709,3.4835,2.351;6.4071,4.3334,3.1717;6.458,5.6953,2.8687;5.7632,6.1521,1.7465;5.0492,5.2411,.9745;5.0282,3.953,1.2903;4.3071,5.7151,-.2193;4.3312,7.0647,-.5668;3.6401,7.5011,-1.6781;2.9226,6.6,-2.4484;2.8959,5.2574,-2.1065;3.5885,4.8114,-.9999;2.2468,7.0317,-3.5356;7.2311,6.6346,3.7185;7.9233,6.1624,4.8318;8.6407,7.0406,5.6187;8.6729,8.3872,5.3041;7.9872,8.8614,4.2004;7.2721,7.9912,3.4027;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉BrN₂O
All Atoms:	60
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9737
Area:	709.685
Solvation:	-4.76838
Coulombic:	-38.4474

Bond Count [?]

All:	65
Single:	49
Double:	16
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	486.536
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	7.41
LogP (Chemaxon):	7.05

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value