LOD

(3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid

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

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count1
Bond Count56
Aromatic Bond Count12
2D diagram of LOD

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Chemical Component Summary

Name(3S)-5'-chloro-5-(cyclobutylmethyl)-2',3',4,5-tetrahydro-2H-spiro[1,5-benzoxazepine-3,1'-indene]-7-carboxylic acid
Systematic Name (OpenEye OEToolkits)(3~{S})-6-chloranyl-5'-(cyclobutylmethyl)spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
FormulaC23 H24 Cl N O3
Molecular Weight397.895
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c5c(Cl)cc4CCC2(COc1ccc(cc1N(C2)CC3CCC3)C(O)=O)c4c5
SMILESCACTVS3.385OC(=O)c1ccc2OC[C]3(CCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1C(=O)O)N(CC3(CCc4c3ccc(c4)Cl)CO2)CC5CCC5
Canonical SMILESCACTVS3.385 OC(=O)c1ccc2OC[C@]3(CCc4cc(Cl)ccc34)CN(CC5CCC5)c2c1
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc2c(cc1C(=O)O)N(C[C@@]3(CCc4c3ccc(c4)Cl)CO2)CC5CCC5
InChIInChI1.03 InChI=1S/C23H24ClNO3/c24-18-5-6-19-16(10-18)8-9-23(19)13-25(12-15-2-1-3-15)20-11-17(22(26)27)4-7-21(20)28-14-23/h4-7,10-11,15H,1-3,8-9,12-14H2,(H,26,27)/t23-/m0/s1
InChIKeyInChI1.03 YLXRDIJLTBHLLJ-QHCPKHFHSA-N

Related Resource References

Resource NameReference
PubChem 138320064