
 CID 45272456

 56 60  0  0  0  0  0  0  0  0999 V2000
    1.2137    0.3462   -1.0605 C   0  0  0  0  0
    2.6641    0.3654   -0.6813 C   0  0  0  0  0
    3.3555   -0.8372   -0.4878 C   0  0  0  0  0
    4.7157   -0.8635   -0.1197 C   0  0  0  0  0
    5.4107    0.3502    0.0169 C   0  0  0  0  0
    4.7036    1.5536   -0.1755 C   0  0  0  0  0
    3.3501    1.5650   -0.5176 C   0  0  0  0  0
    6.7767    0.4541    0.3451 N   0  0  0  0  0
    7.6468   -0.4473    0.9329 C   0  0  0  0  0
    7.3362   -1.6721    1.4162 C   0  0  0  0  0
    6.0045   -2.3778    1.3321 C   0  0  0  0  0
    5.3272   -2.1101    0.0562 N   0  0  0  0  0
    5.0497   -2.2803    2.5294 C   0  0  0  0  0
    4.0257   -3.2456    2.7524 C   0  0  0  0  0
    3.1819   -3.1193    3.8834 C   0  0  0  0  0
    3.3115   -2.0593    4.7731 C   0  0  0  0  0
    4.2927   -1.1069    4.5507 C   0  0  0  0  0
    5.1436   -1.2210    3.4515 C   0  0  0  0  0
    6.0749   -0.2672    3.3249 F   0  0  0  0  0
    3.7757   -4.4585    1.8762 C   0  0  0  0  0
    4.2622   -5.6010    2.4287 F   0  0  0  0  0
    2.4432   -4.6819    1.6846 F   0  0  0  0  0
    4.2962   -4.3951    0.6227 F   0  0  0  0  0
    8.3912   -2.4868    2.1094 C   0  0  0  0  0
    8.1172   -3.5815    2.6023 O   0  0  0  0  0
    9.8109   -1.9761    2.1566 C   0  0  0  0  0
    9.8586   -0.4508    2.2583 C   0  0  0  0  0
    9.0561    0.1200    1.0826 C   0  0  0  0  0
   11.3198    0.0474    2.2139 C   0  0  0  0  0
   11.7320    0.1564    3.6727 C   0  0  0  0  0
   10.4936    0.7416    4.3240 C   0  0  0  0  0
    9.3260    0.0400    3.6336 C   0  0  0  0  0
    0.8079    1.3598   -1.1474 H   0  0  0  0  0
    0.6313   -0.1826   -0.2994 H   0  0  0  0  0
    1.0831   -0.1524   -2.0260 H   0  0  0  0  0
    2.8186   -1.7745   -0.6187 H   0  0  0  0  0
    5.2116    2.5073   -0.0565 H   0  0  0  0  0
    2.8450    2.5174   -0.6580 H   0  0  0  0  0
    7.1624    1.3734    0.1614 H   0  0  0  0  0
    6.2559   -3.4434    1.2561 H   0  0  0  0  0
    4.7250   -2.8863   -0.2052 H   0  0  0  0  0
    2.4099   -3.8665    4.0693 H   0  0  0  0  0
    2.6526   -1.9784    5.6333 H   0  0  0  0  0
    4.4136   -0.2677    5.2295 H   0  0  0  0  0
   10.3121   -2.4335    3.0184 H   0  0  0  0  0
   10.3183   -2.3317    1.2516 H   0  0  0  0  0
    9.5892   -0.0612    0.1388 H   0  0  0  0  0
    9.0075    1.2114    1.2012 H   0  0  0  0  0
   11.3784    1.0396    1.7488 H   0  0  0  0  0
   11.9849   -0.6175    1.6537 H   0  0  0  0  0
   12.6114    0.7918    3.8089 H   0  0  0  0  0
   11.9541   -0.8333    4.0876 H   0  0  0  0  0
   10.4429    1.8202    4.1318 H   0  0  0  0  0
   10.4828    0.5933    5.4080 H   0  0  0  0  0
    8.9895   -0.7977    4.2557 H   0  0  0  0  0
    8.4803    0.7297    3.5417 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 24  1  0  0  0
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M  END

>  <Chemical Name>
CID 45272456

>  <PubChem CID>
45272456

>  <Formula>
C25H24F4N2O

>  <Molecular Weight>
444.474000

>  <IUPAC Name>
6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylspiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC2=C(C=C1)NC3=C(C(N2)C4=C(C=CC=C4F)C(F)(F)F)C(=O)CC5(C3)CCCC5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)NC3=C(C(N2)C4=C(C=CC=C4F)C(F)(F)F)C(=O)CC5(C3)CCCC5

>  <InChI Std. ID>
InChI=1S/C25H24F4N2O/c1-14-7-8-17-18(11-14)31-23(21-15(25(27,28)29)5-4-6-16(21)26)22-19(30-17)12-24(13-20(22)32)9-2-3-10-24/h4-8,11,23,30-31H,2-3,9-10,12-13H2,1H3

>  <InChI Key>
DOAKAPZVAOXJFN-UHFFFAOYSA-N

