7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol

C21H14Cl2FN3O — CID 58542876

IUPAC7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESOc1c(C(Nc2ccc(F)cn2)c2ccc(Cl)cc2Cl)ccc2cccnc12
InChIInChI=1S/C21H14Cl2FN3O/c22-13-4-7-15(17(23)10-13)20(27-18-8-5-14(24)11-26-18)16-6-3-12-2-1-9-25-19(12)21(16)28/h1-11,20,28H,(H,26,27)
InChIKeyYXWNMBYRKWKHFO-UHFFFAOYSA-N
MW414.27 g/mol
LogP5.98
Rot. Bonds4

About 7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol

7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol (PubChem CID 58542876) has the molecular formula C21H14Cl2FN3O and a molecular weight of 414.27 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol
PubChem CID58542876
Molecular FormulaC21H14Cl2FN3O
Molecular Weight414.27 g/mol
Exact Mass413.05
IUPAC Name7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESOc1c(C(Nc2ccc(F)cn2)c2ccc(Cl)cc2Cl)ccc2cccnc12
InChIInChI=1S/C21H14Cl2FN3O/c22-13-4-7-15(17(23)10-13)20(27-18-8-5-14(24)11-26-18)16-6-3-12-2-1-9-25-19(12)21(16)28/h1-11,20,28H,(H,26,27)
InChIKeyYXWNMBYRKWKHFO-UHFFFAOYSA-N
XLogP5.98
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.27
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol?
The IUPAC name of 7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol (CID 58542876) is 7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol?
The canonical SMILES for 7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol is Oc1c(C(Nc2ccc(F)cn2)c2ccc(Cl)cc2Cl)ccc2cccnc12.
What is the InChIKey of 7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol?
The InChIKey is YXWNMBYRKWKHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FN3O/c22-13-4-7-15(17(23)10-13)20(27-18-8-5-14(24)11-26-18)16-6-3-12-2-1-9-25-19(12)21(16)28/h1-11,20,28H,(H,26,27).
What are the key properties of 7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol?
7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol has a molecular weight of 414.27 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dichlorophenyl)-[(5-fluoro-2-pyridinyl)amino]methyl]quinolin-8-ol is sourced from PubChem (CID 58542876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).