sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide

C103H124F3N16NaO17 — CID 157146666

About sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide

sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide (PubChem CID 157146666) has the molecular formula C103H124F3N16NaO17 and a molecular weight of 1938.20 g/mol. Its IUPAC name is sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide
• PubChem CID: 157146666
• Molecular Formula: C103H124F3N16NaO17
• Molecular Weight: 1938.20 g/mol
• Exact Mass: 1936.92
• IUPAC Name: sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.CC(C)(C)OC(=O)Nc1ccc(F)cc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(F)cc1N.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1ccc(F)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.[Na+].[OH-]
• InChI: InChI=1S/C31H37FN4O5.C21H21FN4O.C21H27N3O4.C19H23N3O4.C11H15FN2O2.Na.H2O/c1-30(2,3)40-28(38)34-25-10-8-23(32)16-21(25)17-27(37)22-15-20-7-9-24(18-26(20)33-19-22)35-11-13-36(14-12-35)29(39)41-31(4,5)6;22-17-2-4-19(23)15(10-17)11-21(27)16-9-14-1-3-18(12-20(14)25-13-16)26-7-5-24-6-8-26;1-5-27-19(25)16-12-15-6-7-17(13-18(15)22-14-16)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15;1-11(2,3)16-10(15)14-9-5-4-7(12)6-8(9)13;;/h7-10,15-16,18-19H,11-14,17H2,1-6H3,(H,34,38);1-4,9-10,12-13,24H,5-8,11,23H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);4-6H,13H2,1-3H3,(H,14,15);;1H2/q;;;;;+1;/p-1
• InChIKey: AKTZFRZYFJSCDT-UHFFFAOYSA-M
• XLogP: 15.04
• TPSA: 421.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1938.20
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide?

The IUPAC name of sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide (CID 157146666) is sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide?

The canonical SMILES for sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)cnc3c2)CC1.CC(C)(C)OC(=O)Nc1ccc(F)cc1CC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.CC(C)(C)OC(=O)Nc1ccc(F)cc1N.CCOC(=O)c1cnc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.Nc1ccc(F)cc1CC(=O)c1cnc2cc(N3CCNCC3)ccc2c1.[Na+].[OH-].

What is the InChIKey of sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide?

The InChIKey is AKTZFRZYFJSCDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H37FN4O5.C21H21FN4O.C21H27N3O4.C19H23N3O4.C11H15FN2O2.Na.H2O/c1-30(2,3)40-28(38)34-25-10-8-23(32)16-21(25)17-27(37)22-15-20-7-9-24(18-26(20)33-19-22)35-11-13-36(14-12-35)29(39)41-31(4,5)6;22-17-2-4-19(23)15(10-17)11-21(27)16-9-14-1-3-18(12-20(14)25-13-16)26-7-5-24-6-8-26;1-5-27-19(25)16-12-15-6-7-17(13-18(15)22-14-16)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-10-14(17(23)24)12-20-16(13)11-15;1-11(2,3)16-10(15)14-9-5-4-7(12)6-8(9)13;;/h7-10,15-16,18-19H,11-14,17H2,1-6H3,(H,34,38);1-4,9-10,12-13,24H,5-8,11,23H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);4-6H,13H2,1-3H3,(H,14,15);;1H2/q;;;;;+1;/p-1.

What are the key properties of sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide?

sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide has a molecular weight of 1938.20 g/mol, XLogP of 15.04, 15 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-(2-amino-5-fluorophenyl)-1-(7-piperazin-1-ylquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-fluorophenyl)carbamate;tert-butyl 4-[3-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid;hydroxide is sourced from PubChem (CID 157146666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).