Chemical ID: 7966346

CCOC(=O)CN1c2cc(ccc2OCC1=O)c3ccnc4n3nc(c4)c5ccc(cc5)Cl
Chemical ID:
7966346
Name [?]:
ethyl 2-[3-[8-(4-chlorophenyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl]-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl]acetate
SMILES [?]:
CCOC(=O)CN1c2cc(ccc2OCC1=O)c3ccnc4n3nc(c4)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C24H19ClN4O4/c1-2-32-24(31)13-28-20-11-16(5-8-21(20)33-14-23(28)30)19-9-10-26-22-12-18(27-29(19)22)15-3-6-17(25)7-4-15/h3-12H,2,13-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,28,32,11,29,31,12,19,20,9,26,6,15,27,10,30,25,18,8,13,22,16,4,33,21,24,7,23,17,5,3,14/E:(3,4)(6,7)/rA:33nCCOCOCNCCCCCCOCCOCCCNCNNCCCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s7s15;d16;s10;d18;s19;d20;s21;s18s22;s23;d24;d22s25;s25;s27;d28;s29;d30;d27s31;s30;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7043,-.4851,1.1784;.8469,-1.8041,1.3823;.3908,-2.5911,.5871;1.5758,-2.3033,2.6032;1.5956,-3.7681,2.5952;.5728,-4.525,3.1938;-.6598,-3.9562,3.4469;-1.6695,-4.7242,4.0332;-1.4222,-6.0605,4.3572;-.1881,-6.6185,4.1045;.8208,-5.8569,3.5258;2.0358,-6.4137,3.305;2.5379,-5.9711,2.0505;2.599,-4.465,2.0048;3.5218,-3.8936,1.4634;-2.9907,-4.1262,4.3093;-3.2811,-2.8415,3.8963;-4.541,-2.3053,4.1737;-5.4383,-3.0143,4.8198;-5.1754,-4.2632,5.229;-3.9562,-4.8401,4.9774;-3.9717,-6.1315,5.5158;-5.1495,-6.344,6.0762;-5.935,-5.1999,5.9143;-5.5702,-7.593,6.759;-6.8475,-7.6941,7.3062;-7.2343,-8.8575,7.9396;-6.3554,-9.9231,8.0318;-5.0852,-9.8274,7.4896;-4.6911,-8.67,6.8496;-6.8475,-11.3839,8.8303;

Chemical Details

Atom Count
Formula:C12H16FNO
All Atoms:52
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:12.0072
Area:679.133
Solvation:-4.97109
Coulombic:-54.7103
Bond Count [?]
All:56
Single:44
Double:12
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:462.885
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:3.64
LogP (Chemaxon):3.44

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue