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Chemical ID: 7966346
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
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Experimental Annotations
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Descriptor Annotations
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