6M3

2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile

Created:2016-05-04
Last modified:  2016-11-02

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count2
Bond Count47
Aromatic Bond Count17
2D diagram of 6M3
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Chemical Component Summary

Name2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile
Systematic Name (OpenEye OEToolkits)3-(2-chlorophenyl)-4-[(5~{S},6~{S})-6-oxidanyl-6,7,8,9-tetrahydro-5~{H}-imidazo[1,5-a]azepin-5-yl]benzenecarbonitrile
FormulaC21 H18 Cl N3 O
Molecular Weight363.84
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c21cncn1C(C(CCC2)O)c3c(cc(C#N)cc3)c4c(Cl)cccc4
SMILESCACTVS3.385O[CH]1CCCc2cncn2[CH]1c3ccc(cc3c4ccccc4Cl)C#N
SMILESOpenEye OEToolkits2.0.4c1ccc(c(c1)c2cc(ccc2C3C(CCCc4n3cnc4)O)C#N)Cl
Canonical SMILESCACTVS3.385 O[C@H]1CCCc2cncn2[C@H]1c3ccc(cc3c4ccccc4Cl)C#N
Canonical SMILESOpenEye OEToolkits2.0.4 c1ccc(c(c1)c2cc(ccc2[C@H]3[C@H](CCCc4n3cnc4)O)C#N)Cl
InChIInChI1.03 InChI=1S/C21H18ClN3O/c22-19-6-2-1-5-16(19)18-10-14(11-23)8-9-17(18)21-20(26)7-3-4-15-12-24-13-25(15)21/h1-2,5-6,8-10,12-13,20-21,26H,3-4,7H2/t20-,21-/m0/s1
InChIKeyInChI1.03 FKEZMHCTDJKGQH-SFTDATJTSA-N

Related Resource References

Resource NameReference
PubChem 137348486