
 BDBM252661

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.5324    1.4348    0.2358 C   0  0  0  0  0
    2.0257    1.1463    0.1049 C   0  0  0  0  0
    2.2550   -0.3033   -0.3421 C   0  0  0  0  0
    3.5987   -0.8067   -0.0761 N   0  0  0  0  0
    4.7410   -0.0413    0.0856 C   0  0  0  0  0
    5.6733   -0.9263    0.5992 C   0  0  0  0  0
    5.1732   -2.2033    0.5897 N   0  0  0  0  0
    3.9405   -2.1354    0.1231 C   0  0  0  0  0
    3.0911   -3.3167   -0.0902 C   0  0  0  0  0
    3.2339   -4.4159    0.7698 C   0  0  0  0  0
    2.4698   -5.5662    0.5837 C   0  0  0  0  0
    1.5539   -5.6474   -0.4606 C   0  0  0  0  0
    1.4131   -4.5742   -1.3379 C   0  0  0  0  0
    2.1887   -3.4212   -1.1605 C   0  0  0  0  0
    0.6016   -7.0611   -0.6929 Cl  0  0  0  0  0
    2.6368   -6.5949    1.4281 F   0  0  0  0  0
    7.0222   -0.6311    1.0530 C   0  0  0  0  0
    7.3450    0.5683    1.6921 C   0  0  0  0  0
    8.6576    0.7916    2.0977 C   0  0  0  0  0
    9.6403   -0.1192    1.9176 N   0  0  0  0  0
    9.3015   -1.2861    1.3280 C   0  0  0  0  0
    8.0251   -1.5850    0.8861 C   0  0  0  0  0
    9.0264    2.0845    2.7619 C   0  0  0  0  0
    4.8424    1.4192   -0.2454 C   0  0  0  0  0
    3.8554    1.8743   -1.3176 C   0  0  0  0  0
    2.5319    2.1054   -0.8311 O   0  0  0  0  0
    0.3691    2.4781    0.5286 H   0  0  0  0  0
    0.0648    0.7877    0.9839 H   0  0  0  0  0
    0.0210    1.2925   -0.7227 H   0  0  0  0  0
    2.4824    1.3353    1.0841 H   0  0  0  0  0
    1.5675   -0.9599    0.2029 H   0  0  0  0  0
    2.0890   -0.4083   -1.4193 H   0  0  0  0  0
    3.9514   -4.3874    1.5870 H   0  0  0  0  0
    0.7154   -4.6327   -2.1701 H   0  0  0  0  0
    2.0938   -2.6243   -1.8930 H   0  0  0  0  0
    6.5913    1.3199    1.8945 H   0  0  0  0  0
   10.1119   -2.0009    1.2182 H   0  0  0  0  0
    7.8166   -2.5436    0.4226 H   0  0  0  0  0
    8.8237    2.9235    2.0890 H   0  0  0  0  0
   10.0902    2.1028    3.0179 H   0  0  0  0  0
    8.4501    2.2155    3.6825 H   0  0  0  0  0
    4.7059    2.0089    0.6674 H   0  0  0  0  0
    5.8535    1.6128   -0.6231 H   0  0  0  0  0
    4.1945    2.8309   -1.7303 H   0  0  0  0  0
    3.8100    1.1715   -2.1583 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 26  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5 24  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 37  1  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
BDBM252661

>  <PubChem CID>
131636287

>  <Formula>
C20H19ClFN3O

>  <Molecular Weight>
371.840000

>  <IUPAC Name>
(6R)-3-(4-chloro-3-fluorophenyl)-6-methyl-1-(2-methylpyridin-4-yl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN2C(=C(N=C2C3=CC(=C(C=C3)Cl)F)C4=CC(=NC=C4)C)CCO1

>  <Isomeric SMILES>
C[C@@H]1CN2C(=C(N=C2C3=CC(=C(C=C3)Cl)F)C4=CC(=NC=C4)C)CCO1

>  <InChI Std. ID>
InChI=1S/C20H19ClFN3O/c1-12-9-14(5-7-23-12)19-18-6-8-26-13(2)11-25(18)20(24-19)15-3-4-16(21)17(22)10-15/h3-5,7,9-10,13H,6,8,11H2,1-2H3/t13-/m1/s1

>  <InChI Key>
ATMHOFAAZQHBFU-CYBMUJFWSA-N

