A1IVK

(2~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-2-carboxamide

Created:2024-11-29
Last modified:  2024-12-11

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count61
Aromatic Bond Count12
2D diagram of A1IVK

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Chemical Component Summary

Name(2~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-2-carboxamide
FormulaC23 H28 Br Cl N4 O2
Molecular Weight507.851
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCNC(=O)[CH]1CN(CCCN1C(=O)c2cncc(Cl)c2)Cc3ccc(Br)cc3CC
SMILESOpenEye OEToolkits2.0.7CCc1cc(ccc1CN2CCCN(C(C2)C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br
Canonical SMILESCACTVS3.385 CCNC(=O)[C@H]1CN(CCCN1C(=O)c2cncc(Cl)c2)Cc3ccc(Br)cc3CC
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1cc(ccc1CN2CCCN([C@H](C2)C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br
InChIInChI1.06 InChI=1S/C23H28BrClN4O2/c1-3-16-10-19(24)7-6-17(16)14-28-8-5-9-29(21(15-28)22(30)27-4-2)23(31)18-11-20(25)13-26-12-18/h6-7,10-13,21H,3-5,8-9,14-15H2,1-2H3,(H,27,30)/t21-/m1/s1
InChIKeyInChI1.06 YIKIBEUOQMFPOE-OAQYLSRUSA-N

Related Resource References

Resource NameReference
PubChem 172432179