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

C23H20ClFN3O+ — CID 7031432

IUPAC7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol
SMILESCc1ccc2ccc([C@H](Nc3cccc(C)[nH+]3)c3c(F)cccc3Cl)c(O)c2n1
InChIInChI=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
InChIKeyMDOMBJYHRLLVTB-QFIPXVFZSA-O
MW408.88 g/mol
LogP5.37
Rot. Bonds4

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 Name7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol
PubChem CID7031432
Molecular FormulaC23H20ClFN3O+
Molecular Weight408.88 g/mol
Exact Mass408.13
IUPAC Name7-[(S)-(2-chloro-6-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]-2-methylquinolin-8-ol
SMILESCc1ccc2ccc([C@H](Nc3cccc(C)[nH+]3)c3c(F)cccc3Cl)c(O)c2n1
InChIInChI=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
InChIKeyMDOMBJYHRLLVTB-QFIPXVFZSA-O
XLogP5.37
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.88
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).