
 CHEMBL3356406

 59 62  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3356406

>  <PubChem CID>
118721524

>  <Formula>
C24H24F3N3O5

>  <Molecular Weight>
491.467000

>  <IUPAC Name>
2-[(5R)-4-[2-[3-(2-cyclopropylacetyl)oxyphenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC1CC(=O)OC2=CC=CC(=C2)CC(=O)N3CCNC4=C(C3CC(=O)O)C=CC(=N4)C(F)(F)F

>  <Isomeric SMILES>
C1CC1CC(=O)OC2=CC=CC(=C2)CC(=O)N3CCNC4=C([C@H]3CC(=O)O)C=CC(=N4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H24F3N3O5/c25-24(26,27)19-7-6-17-18(13-21(32)33)30(9-8-28-23(17)29-19)20(31)11-15-2-1-3-16(10-15)35-22(34)12-14-4-5-14/h1-3,6-7,10,14,18H,4-5,8-9,11-13H2,(H,28,29)(H,32,33)/t18-/m1/s1

>  <InChI Key>
CGQOANXOCNXBEZ-GOSISDBHSA-N

