LOJ

(3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid

Created:2019-03-07
Last modified:  2019-05-15

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count51
Aromatic Bond Count12
2D diagram of LOJ

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Chemical Component Summary

Name(3S)-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylic acid
Systematic Name (OpenEye OEToolkits)(3~{S})-5-(cyclobutylmethyl)-3-(2,4-dichlorophenyl)-3,4-dihydro-2~{H}-1,5-benzoxazepine-7-carboxylic acid
FormulaC21 H21 Cl2 N O3
Molecular Weight406.302
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c4c(c(C1COc3ccc(cc3N(C1)CC2CCC2)C(O)=O)ccc4Cl)Cl
SMILESCACTVS3.385OC(=O)c1ccc2OC[CH](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1C(=O)O)N(CC(CO2)c3ccc(cc3Cl)Cl)CC4CCC4
Canonical SMILESCACTVS3.385 OC(=O)c1ccc2OC[C@H](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc2c(cc1C(=O)O)N(C[C@@H](CO2)c3ccc(cc3Cl)Cl)CC4CCC4
InChIInChI1.03 InChI=1S/C21H21Cl2NO3/c22-16-5-6-17(18(23)9-16)15-11-24(10-13-2-1-3-13)19-8-14(21(25)26)4-7-20(19)27-12-15/h4-9,13,15H,1-3,10-12H2,(H,25,26)/t15-/m0/s1
InChIKeyInChI1.03 FLTAOBQLOVJBJL-HNNXBMFYSA-N

Related Resource References

Resource NameReference
PubChem 138320065