A1ITJ

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

Created:2024-11-07
Last modified:  2025-03-05

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count61
Aromatic Bond Count12
2D diagram of A1ITJ
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Chemical Component Summary

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCNC(=O)[CH]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc(Cl)c3
SMILESOpenEye OEToolkits2.0.7CCc1cc(ccc1CN2CCN(CCC2C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br
Canonical SMILESCACTVS3.385 CCNC(=O)[C@H]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc(Cl)c3
Canonical SMILESOpenEye OEToolkits2.0.7 CCc1cc(ccc1CN2CCN(CC[C@@H]2C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br
InChIInChI1.06 InChI=1S/C23H28BrClN4O2/c1-3-16-11-19(24)6-5-17(16)15-29-10-9-28(8-7-21(29)22(30)27-4-2)23(31)18-12-20(25)14-26-13-18/h5-6,11-14,21H,3-4,7-10,15H2,1-2H3,(H,27,30)/t21-/m1/s1
InChIKeyInChI1.06 LNSKXOLGTQJMBP-OAQYLSRUSA-N

Related Resource References

Resource NameReference
PubChem 172677847