XOA

(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one

Created:	2020-12-22
Last modified:	2022-11-09

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1 entries where XOA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	17

2D diagram of XOA

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Chemical Component Summary
Name	(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one
Systematic Name (OpenEye OEToolkits)	(5~{S})-4-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-5-butyl-1-(3-chlorophenyl)piperazin-2-one
Formula	C₂₅ H₂₈ Br Cl N₄ O
Molecular Weight	515.873
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4cc(N1C(CN(C(CCCC)C1)Cc2n(cnc2)Cc3ccc(Br)cc3)=O)cc(c4)Cl
SMILES	CACTVS	3.385	CCCC[CH]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4
SMILES	OpenEye OEToolkits	2.0.7	CCCCC1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)Cl
Canonical SMILES	CACTVS	3.385	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(Br)cc3)c4cccc(Cl)c4
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCC[C@H]1CN(C(=O)CN1Cc2cncn2Cc3ccc(cc3)Br)c4cccc(c4)Cl
InChI	InChI	1.03	InChI=1S/C25H28BrClN4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/t23-/m0/s1
InChIKey	InChI	1.03	DJAYAIKODCJWBJ-QHCPKHFHSA-N

Related Resource References

Resource Name	Reference
PubChem	165416320

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