
 2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.4472   -1.4165    0.1530 C   0  0  0  0  0
    2.4656   -0.7099   -0.7514 C   0  0  0  0  0
    2.9729    0.5577   -0.2158 N   0  0  0  0  0
    1.9663    1.6279   -0.2097 C   0  0  0  0  0
    0.8544    1.4377    0.8247 C   0  0  0  0  0
   -0.2178    0.4858    0.3660 C   0  0  0  0  0
   -1.4679    0.9954    0.2769 N   0  0  0  0  0
   -2.4522    0.1638   -0.1234 C   0  0  0  0  0
   -2.2730   -1.1355   -0.4256 N   0  0  0  0  0
   -1.0150   -1.6004   -0.3233 C   0  0  0  0  0
    0.0685   -0.8347    0.0634 C   0  0  0  0  0
   -3.8477    0.7271   -0.2309 C   0  0  0  0  0
   -4.1611    1.3215   -1.5855 C   0  0  0  0  0
   -3.8976    2.6736   -1.8476 C   0  0  0  0  0
   -4.1826    3.2200   -3.0999 C   0  0  0  0  0
   -4.7261    2.4199   -4.1034 C   0  0  0  0  0
   -4.9794    1.0715   -3.8583 C   0  0  0  0  0
   -4.6952    0.5229   -2.6069 C   0  0  0  0  0
    1.7812   -1.4104    1.1984 H   0  0  0  0  0
    1.4136   -2.4735   -0.1422 H   0  0  0  0  0
    3.3323   -1.3752   -0.8467 H   0  0  0  0  0
    2.0693   -0.5710   -1.7651 H   0  0  0  0  0
    3.7527    0.8617   -0.8014 H   0  0  0  0  0
    1.5578    1.7821   -1.2164 H   0  0  0  0  0
    2.4996    2.5502    0.0519 H   0  0  0  0  0
    1.2609    1.1008    1.7863 H   0  0  0  0  0
    0.3950    2.4160    1.0163 H   0  0  0  0  0
   -0.9037   -2.6520   -0.5760 H   0  0  0  0  0
   -3.9896    1.4895    0.5458 H   0  0  0  0  0
   -4.5750   -0.0620   -0.0004 H   0  0  0  0  0
   -3.4628    3.3061   -1.0762 H   0  0  0  0  0
   -3.9769    4.2694   -3.2929 H   0  0  0  0  0
   -4.9466    2.8458   -5.0785 H   0  0  0  0  0
   -5.3949    0.4449   -4.6430 H   0  0  0  0  0
   -4.8869   -0.5339   -2.4318 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
M  END

>  <Chemical Name>
2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

>  <PubChem CID>
25070582

>  <Formula>
C15H17N3

>  <Molecular Weight>
239.322000

>  <IUPAC Name>
2-benzyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CNCCC2=NC(=NC=C21)CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CNCCC2=NC(=NC=C21)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C15H17N3/c1-2-4-12(5-3-1)10-15-17-11-13-6-8-16-9-7-14(13)18-15/h1-5,11,16H,6-10H2

>  <InChI Key>
CZWQBSKNHUVZLI-UHFFFAOYSA-N

