
 CHEMBL3797957

 57 61  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3797957

>  <PubChem CID>
72698133

>  <Formula>
C24H25ClN6O

>  <Molecular Weight>
448.955000

>  <IUPAC Name>
3-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-1,2,5,6-tetrahydroazepino[4,5-b]indol-4-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)N1C(=NN=N1)C(C2=CC=C(C=C2)Cl)N3CCC4=C(CC3=O)NC5=CC=CC=C45

>  <Isomeric SMILES>
CC(C)(C)N1C(=NN=N1)C(C2=CC=C(C=C2)Cl)N3CCC4=C(CC3=O)NC5=CC=CC=C45

>  <InChI Std. ID>
InChI=1S/C24H25ClN6O/c1-24(2,3)31-23(27-28-29-31)22(15-8-10-16(25)11-9-15)30-13-12-18-17-6-4-5-7-19(17)26-20(18)14-21(30)32/h4-11,22,26H,12-14H2,1-3H3

>  <InChI Key>
DHLRIDCQMQODSD-UHFFFAOYSA-N

