4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane

C139H149AlBCl3F9N13O24PdS — CID 158991903

IUPAC4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane
SMILESCB(O)Nc1cnc2ccc(F)cc2c1.CC(C)(C)O.CCOC(=O)C(=CNc1ccc(F)cc1)C(=O)OCC.CCOC(=O)c1c[nH]c2ccc(F)cc2c1=O.CCOC(=O)c1cnc2ccc(F)cc2c1.CCOC(=O)c1cnc2ccc(F)cc2c1Cl.CCOC=C(C(=O)OCC)C(=O)OCC.CO.C[Al](C)C.Nc1ccc(F)cc1.Nc1cnc2ccc(F)cc2c1.O=C(Nc1cnc2ccc(F)cc2c1)c1ccc(N2CC3CCC(CC3)C2)cc1.O=C(O)c1cnc2ccc(F)cc2c1.O=S(Cl)Cl.[H][H].[Pd].c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H24FN3O.C14H16FNO4.C12H9ClFNO2.C12H10FNO3.C12H10FNO2.C12H10O.C10H10BFN2O.C10H6FNO2.C10H16O5.C9H7FN2.C6H6FN.C4H10O.CH4O.3CH3.Al.Cl2OS.Pd.H2/c25-20-7-10-23-19(11-20)12-21(13-26-23)27-24(29)18-5-8-22(9-6-18)28-14-16-1-2-17(15-28)4-3-16;1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11;1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13;1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15;1-2-16-12(15)9-5-8-6-10(13)3-4-11(8)14-7-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(15)14-9-5-7-4-8(12)2-3-10(7)13-6-9;11-8-1-2-9-6(4-8)3-7(5-12-9)10(13)14;1-4-13-7-8(9(11)14-5-2)10(12)15-6-3;10-7-1-2-9-6(3-7)4-8(11)5-12-9;7-5-1-3-6(8)4-2-5;1-4(2,3)5;1-2;;;;;1-4(2)3;;/h5-13,16-17H,1-4,14-15H2,(H,27,29);5-9,16H,3-4H2,1-2H3;3-6H,2H2,1H3;3-6H,2H2,1H3,(H,14,15);3-7H,2H2,1H3;1-10H;2-6,14-15H,1H3;1-5H,(H,13,14);7H,4-6H2,1-3H3;1-5H,11H2;1-4H,8H2;5H,1-3H3;2H,1H3;3*1H3;;;;1H
InChIKeyBPZREZWOBPOQDJ-UHFFFAOYSA-N
MW2839.41 g/mol
LogP29.99
Rot. Bonds26

About 4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane

4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane (PubChem CID 158991903) has the molecular formula C139H149AlBCl3F9N13O24PdS and a molecular weight of 2839.41 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane
PubChem CID158991903
Molecular FormulaC139H149AlBCl3F9N13O24PdS
Molecular Weight2839.41 g/mol
Exact Mass2835.84
IUPAC Name4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane
SMILESCB(O)Nc1cnc2ccc(F)cc2c1.CC(C)(C)O.CCOC(=O)C(=CNc1ccc(F)cc1)C(=O)OCC.CCOC(=O)c1c[nH]c2ccc(F)cc2c1=O.CCOC(=O)c1cnc2ccc(F)cc2c1.CCOC(=O)c1cnc2ccc(F)cc2c1Cl.CCOC=C(C(=O)OCC)C(=O)OCC.CO.C[Al](C)C.Nc1ccc(F)cc1.Nc1cnc2ccc(F)cc2c1.O=C(Nc1cnc2ccc(F)cc2c1)c1ccc(N2CC3CCC(CC3)C2)cc1.O=C(O)c1cnc2ccc(F)cc2c1.O=S(Cl)Cl.[H][H].[Pd].c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H24FN3O.C14H16FNO4.C12H9ClFNO2.C12H10FNO3.C12H10FNO2.C12H10O.C10H10BFN2O.C10H6FNO2.C10H16O5.C9H7FN2.C6H6FN.C4H10O.CH4O.3CH3.Al.Cl2OS.Pd.H2/c25-20-7-10-23-19(11-20)12-21(13-26-23)27-24(29)18-5-8-22(9-6-18)28-14-16-1-2-17(15-28)4-3-16;1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11;1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13;1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15;1-2-16-12(15)9-5-8-6-10(13)3-4-11(8)14-7-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(15)14-9-5-7-4-8(12)2-3-10(7)13-6-9;11-8-1-2-9-6(4-8)3-7(5-12-9)10(13)14;1-4-13-7-8(9(11)14-5-2)10(12)15-6-3;10-7-1-2-9-6(3-7)4-8(11)5-12-9;7-5-1-3-6(8)4-2-5;1-4(2,3)5;1-2;;;;;1-4(2)3;;/h5-13,16-17H,1-4,14-15H2,(H,27,29);5-9,16H,3-4H2,1-2H3;3-6H,2H2,1H3;3-6H,2H2,1H3,(H,14,15);3-7H,2H2,1H3;1-10H;2-6,14-15H,1H3;1-5H,(H,13,14);7H,4-6H2,1-3H3;1-5H,11H2;1-4H,8H2;5H,1-3H3;2H,1H3;3*1H3;;;;1H
InChIKeyBPZREZWOBPOQDJ-UHFFFAOYSA-N
XLogP29.99
TPSA536.26 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002839.41
LogP ≤ 529.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane with MolForge

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Related Compounds

aniline;diethyl 2-(anilinomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate;ethane;ethyl 4-chloroquinoline-3-carboxylate;ethyl 4-oxo-1H-quinoline-3-carboxylate;ethyl quinoline-3-carboxylate;methane;2-methylpropan-2-ol;methyl-N-quinolin-3-ylboronamidic acid;molecular hydrogen;palladium;phenoxybenzene;quinolin-3-amine;quinoline-3-carboxylic acid;N-quinolin-3-ylbenzamide;thionyl dichloride;trimethylalumane;hydroxide
CID 158454807

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane?
The IUPAC name of 4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane (CID 158991903) is 4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane.
What is the SMILES notation for 4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane?
The canonical SMILES for 4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane is CB(O)Nc1cnc2ccc(F)cc2c1.CC(C)(C)O.CCOC(=O)C(=CNc1ccc(F)cc1)C(=O)OCC.CCOC(=O)c1c[nH]c2ccc(F)cc2c1=O.CCOC(=O)c1cnc2ccc(F)cc2c1.CCOC(=O)c1cnc2ccc(F)cc2c1Cl.CCOC=C(C(=O)OCC)C(=O)OCC.CO.C[Al](C)C.Nc1ccc(F)cc1.Nc1cnc2ccc(F)cc2c1.O=C(Nc1cnc2ccc(F)cc2c1)c1ccc(N2CC3CCC(CC3)C2)cc1.O=C(O)c1cnc2ccc(F)cc2c1.O=S(Cl)Cl.[H][H].[Pd].c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane?
The InChIKey is BPZREZWOBPOQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O.C14H16FNO4.C12H9ClFNO2.C12H10FNO3.C12H10FNO2.C12H10O.C10H10BFN2O.C10H6FNO2.C10H16O5.C9H7FN2.C6H6FN.C4H10O.CH4O.3CH3.Al.Cl2OS.Pd.H2/c25-20-7-10-23-19(11-20)12-21(13-26-23)27-24(29)18-5-8-22(9-6-18)28-14-16-1-2-17(15-28)4-3-16;1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11;1-2-17-12(16)9-6-15-10-4-3-7(14)5-8(10)11(9)13;1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15;1-2-16-12(15)9-5-8-6-10(13)3-4-11(8)14-7-9;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(15)14-9-5-7-4-8(12)2-3-10(7)13-6-9;11-8-1-2-9-6(4-8)3-7(5-12-9)10(13)14;1-4-13-7-8(9(11)14-5-2)10(12)15-6-3;10-7-1-2-9-6(3-7)4-8(11)5-12-9;7-5-1-3-6(8)4-2-5;1-4(2,3)5;1-2;;;;;1-4(2)3;;/h5-13,16-17H,1-4,14-15H2,(H,27,29);5-9,16H,3-4H2,1-2H3;3-6H,2H2,1H3;3-6H,2H2,1H3,(H,14,15);3-7H,2H2,1H3;1-10H;2-6,14-15H,1H3;1-5H,(H,13,14);7H,4-6H2,1-3H3;1-5H,11H2;1-4H,8H2;5H,1-3H3;2H,1H3;3*1H3;;;;1H.
What are the key properties of 4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane?
4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane has a molecular weight of 2839.41 g/mol, XLogP of 29.99, 26 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.2.2]nonan-3-yl)-N-(6-fluoroquinolin-3-yl)benzamide;diethyl 2-(ethoxymethylidene)propanedioate;diethyl 2-[(4-fluoroanilino)methylidene]propanedioate;ethyl 4-chloro-6-fluoroquinoline-3-carboxylate;ethyl 6-fluoro-4-oxo-1H-quinoline-3-carboxylate;ethyl 6-fluoroquinoline-3-carboxylate;4-fluoroaniline;6-fluoroquinolin-3-amine;6-fluoroquinoline-3-carboxylic acid;N-(6-fluoroquinolin-3-yl)-methylboronamidic acid;methanol;2-methylpropan-2-ol;molecular hydrogen;palladium;phenoxybenzene;thionyl dichloride;trimethylalumane is sourced from PubChem (CID 158991903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).