XG0

4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one

Created:	2022-11-15
Last modified:	2023-02-08

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1 entries where XG0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	54
Aromatic Bond Count	12

2D diagram of XG0

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Chemical Component Summary
Name	4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-4-yl]phthalazin-1(2H)-one
Systematic Name (OpenEye OEToolkits)	4-[(4-chlorophenyl)methyl]-2-[(4~{S})-1-methylazepan-4-yl]phthalazin-1-one
Formula	C₂₂ H₂₄ Cl N₃ O
Molecular Weight	381.898
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)CC1=NN(C(=O)c2ccccc21)C1CCCN(C)CC1
SMILES	CACTVS	3.385	CN1CCC[CH](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O
SMILES	OpenEye OEToolkits	2.0.7	CN1CCCC(CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl
Canonical SMILES	CACTVS	3.385	CN1CCC[C@@H](CC1)N2N=C(Cc3ccc(Cl)cc3)c4ccccc4C2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN1CCC[C@@H](CC1)N2C(=O)c3ccccc3C(=N2)Cc4ccc(cc4)Cl
InChI	InChI	1.06	InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/t18-/m0/s1
InChIKey	InChI	1.06	MBUVEWMHONZEQD-SFHVURJKSA-N

Related Resource References

Resource Name	Reference
PubChem	12831281
ChEBI	CHEBI:55363

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