sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide

C68H72ClF3N9NaO7 — CID 159855574

About sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide

sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide (PubChem CID 159855574) has the molecular formula C68H72ClF3N9NaO7 and a molecular weight of 1242.82 g/mol. Its IUPAC name is sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide
• PubChem CID: 159855574
• Molecular Formula: C68H72ClF3N9NaO7
• Molecular Weight: 1242.82 g/mol
• Exact Mass: 1241.51
• IUPAC Name: sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide
• SMILES: C1CCCNCC1.CCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2c1.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cl)nc2c1.O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2c1.[Na+].[OH-]
• InChI: InChI=1S/C25H28FN3O2.C21H20FN3O2.C16H10ClFN2O2.C6H13N.Na.H2O/c1-2-3-16-31-25(30)19-10-13-21-22(17-19)28-24(29-14-6-4-5-7-15-29)23(27-21)18-8-11-20(26)12-9-18;22-16-8-5-14(6-9-16)19-20(25-11-3-1-2-4-12-25)24-18-13-15(21(26)27)7-10-17(18)23-19;1-22-16(21)10-4-7-12-13(8-10)20-15(17)14(19-12)9-2-5-11(18)6-3-9;1-2-4-6-7-5-3-1;;/h8-13,17H,2-7,14-16H2,1H3;5-10,13H,1-4,11-12H2,(H,26,27);2-8H,1H3;7H,1-6H2;;1H2/q;;;;+1;/p-1
• InChIKey: NQMGLUKWBMBVSA-UHFFFAOYSA-M
• XLogP: 12.14
• TPSA: 215.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.82
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide?

The IUPAC name of sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide (CID 159855574) is sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide.

What is the SMILES notation for sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide?

The canonical SMILES for sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide is C1CCCNCC1.CCCCOC(=O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2c1.COC(=O)c1ccc2nc(-c3ccc(F)cc3)c(Cl)nc2c1.O=C(O)c1ccc2nc(-c3ccc(F)cc3)c(N3CCCCCC3)nc2c1.[Na+].[OH-].

What is the InChIKey of sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide?

The InChIKey is NQMGLUKWBMBVSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28FN3O2.C21H20FN3O2.C16H10ClFN2O2.C6H13N.Na.H2O/c1-2-3-16-31-25(30)19-10-13-21-22(17-19)28-24(29-14-6-4-5-7-15-29)23(27-21)18-8-11-20(26)12-9-18;22-16-8-5-14(6-9-16)19-20(25-11-3-1-2-4-12-25)24-18-13-15(21(26)27)7-10-17(18)23-19;1-22-16(21)10-4-7-12-13(8-10)20-15(17)14(19-12)9-2-5-11(18)6-3-9;1-2-4-6-7-5-3-1;;/h8-13,17H,2-7,14-16H2,1H3;5-10,13H,1-4,11-12H2,(H,26,27);2-8H,1H3;7H,1-6H2;;1H2/q;;;;+1;/p-1.

What are the key properties of sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide?

sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide has a molecular weight of 1242.82 g/mol, XLogP of 12.14, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;azepane;3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid;butyl 3-(azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylate;methyl 3-chloro-2-(4-fluorophenyl)quinoxaline-6-carboxylate;hydroxide is sourced from PubChem (CID 159855574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).