
 (S)-2-(8-fluoro-4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-p-tolylethyl)acetamide

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.3078   -0.8694    3.2527 C   0  0  0  0  0
    3.4596   -0.5453    2.3484 C   0  0  0  0  0
    3.4314   -0.9266    1.0036 C   0  0  0  0  0
    4.5059   -0.6313    0.1595 C   0  0  0  0  0
    5.6341    0.0521    0.6401 C   0  0  0  0  0
    5.6742    0.3899    2.0013 C   0  0  0  0  0
    4.5978    0.0969    2.8447 C   0  0  0  0  0
    6.7823    0.3538   -0.3092 C   0  0  0  0  0
    7.4482    1.7096   -0.0479 C   0  0  0  0  0
    7.7466   -0.7343   -0.2499 N   0  0  0  0  0
    8.6954   -0.9297   -1.2347 C   0  0  0  0  0
    8.7499   -0.2409   -2.2492 O   0  0  0  0  0
    9.6104   -2.1283   -0.9770 C   0  0  0  0  0
   10.9234   -1.9083   -1.5543 N   0  0  0  0  0
   11.8517   -1.1697   -0.8511 C   0  0  0  0  0
   11.6613   -0.6998    0.2675 O   0  0  0  0  0
   13.1318   -0.9728   -1.5240 C   0  0  0  0  0
   13.2643   -1.5579   -2.7725 C   0  0  0  0  0
   14.4826   -1.3882   -3.4365 C   0  0  0  0  0
   15.5312   -0.6574   -2.8731 C   0  0  0  0  0
   15.3743   -0.0775   -1.6161 C   0  0  0  0  0
   14.1689   -0.2349   -0.9347 C   0  0  0  0  0
   14.6695   -1.9370   -4.6463 F   0  0  0  0  0
   12.2412   -2.3004   -3.3744 N   0  0  0  0  0
   11.1449   -2.4391   -2.7912 N   0  0  0  0  0
    1.3563   -0.7339    2.7280 H   0  0  0  0  0
    2.2932   -0.2079    4.1253 H   0  0  0  0  0
    2.3810   -1.9045    3.5989 H   0  0  0  0  0
    2.5683   -1.4523    0.6010 H   0  0  0  0  0
    4.4544   -0.9366   -0.8842 H   0  0  0  0  0
    6.5400    0.8909    2.4268 H   0  0  0  0  0
    4.6540    0.3810    3.8936 H   0  0  0  0  0
    6.3875    0.3889   -1.3335 H   0  0  0  0  0
    8.0133    1.7145    0.8905 H   0  0  0  0  0
    6.7038    2.5123   -0.0055 H   0  0  0  0  0
    8.1577    1.9570   -0.8447 H   0  0  0  0  0
    7.8154   -1.2439    0.6217 H   0  0  0  0  0
    9.1536   -3.0169   -1.4259 H   0  0  0  0  0
    9.7146   -2.2966    0.1000 H   0  0  0  0  0
   16.4616   -0.5478   -3.4231 H   0  0  0  0  0
   16.1848    0.4942   -1.1707 H   0  0  0  0  0
   14.0340    0.2136    0.0478 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 25  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
(S)-2-(8-fluoro-4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-p-tolylethyl)acetamide

>  <PubChem CID>
121349569

>  <Formula>
C18H17FN4O2

>  <Molecular Weight>
340.358000

>  <IUPAC Name>
2-(8-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(C)NC(=O)CN2C(=O)C3=C(C(=CC=C3)F)N=N2

>  <Isomeric SMILES>
CC1=CC=C(C=C1)[C@H](C)NC(=O)CN2C(=O)C3=C(C(=CC=C3)F)N=N2

>  <InChI Std. ID>
InChI=1S/C18H17FN4O2/c1-11-6-8-13(9-7-11)12(2)20-16(24)10-23-18(25)14-4-3-5-15(19)17(14)21-22-23/h3-9,12H,10H2,1-2H3,(H,20,24)/t12-/m0/s1

>  <InChI Key>
NFHZMSKSZWDGLN-LBPRGKRZSA-N

