7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol

C23H20ClFN3O+ — CID 7031432

About 7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol

7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol (PubChem CID 7031432) has the molecular formula C23H20ClFN3O+ and a molecular weight of 408.88 g/mol. Its IUPAC name is 7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol.

Molecular Properties

• Compound Name: 7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol
• PubChem CID: 7031432
• Molecular Formula: C23H20ClFN3O+
• Molecular Weight: 408.88 g/mol
• Exact Mass: 408.13
• IUPAC Name: 7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol
• SMILES: Cc1ccc2ccc([C@H](Nc3cccc(C)[nH+]3)c3c(F)cccc3Cl)c(O)c2n1
• InChI: InChI=1S/C23H19ClFN3O/c1-13-5-3-8-19(26-13)28-22(20-17(24)6-4-7-18(20)25)16-12-11-15-10-9-14(2)27-21(15)23(16)29/h3-12,22,29H,1-2H3,(H,26,28)/p+1/t22-/m0/s1
• InChIKey: MDOMBJYHRLLVTB-QFIPXVFZSA-O
• XLogP: 5.37
• TPSA: 59.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.88
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol?

The IUPAC name of 7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol (CID 7031432) is 7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol.

What is the SMILES notation for 7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol?

The canonical SMILES for 7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol is Cc1ccc2ccc([C@H](Nc3cccc(C)[nH+]3)c3c(F)cccc3Cl)c(O)c2n1.

What is the InChIKey of 7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol?

The InChIKey is MDOMBJYHRLLVTB-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H19ClFN3O/c1-13-5-3-8-19(26-13)28-22(20-17(24)6-4-7-18(20)25)16-12-11-15-10-9-14(2)27-21(15)23(16)29/h3-12,22,29H,1-2H3,(H,26,28)/p+1/t22-/m0/s1.

What are the key properties of 7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol?

7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol has a molecular weight of 408.88 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol is sourced from PubChem (CID 7031432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).