7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol

C22H16Cl2FN3O — CID 50740058

IUPAC7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol
SMILESCc1ccc2ccc(C(Nc3ncc(Cl)cc3Cl)c3cccc(F)c3)c(O)c2n1
InChIInChI=1S/C22H16Cl2FN3O/c1-12-5-6-13-7-8-17(21(29)20(13)27-12)19(14-3-2-4-16(25)9-14)28-22-18(24)10-15(23)11-26-22/h2-11,19,29H,1H3,(H,26,28)
InChIKeyUODNHVLTDOLRRE-UHFFFAOYSA-N
MW428.29 g/mol
LogP6.29
Rot. Bonds4

About 7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol

7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol (PubChem CID 50740058) has the molecular formula C22H16Cl2FN3O and a molecular weight of 428.29 g/mol. Its IUPAC name is 7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol.

Molecular Properties

Compound Name7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol
PubChem CID50740058
Molecular FormulaC22H16Cl2FN3O
Molecular Weight428.29 g/mol
Exact Mass427.07
IUPAC Name7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol
SMILESCc1ccc2ccc(C(Nc3ncc(Cl)cc3Cl)c3cccc(F)c3)c(O)c2n1
InChIInChI=1S/C22H16Cl2FN3O/c1-12-5-6-13-7-8-17(21(29)20(13)27-12)19(14-3-2-4-16(25)9-14)28-22-18(24)10-15(23)11-26-22/h2-11,19,29H,1H3,(H,26,28)
InChIKeyUODNHVLTDOLRRE-UHFFFAOYSA-N
XLogP6.29
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.29
LogP ≤ 56.29
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-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol?
The IUPAC name of 7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol (CID 50740058) is 7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol.
What is the SMILES notation for 7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol?
The canonical SMILES for 7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol is Cc1ccc2ccc(C(Nc3ncc(Cl)cc3Cl)c3cccc(F)c3)c(O)c2n1.
What is the InChIKey of 7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol?
The InChIKey is UODNHVLTDOLRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O/c1-12-5-6-13-7-8-17(21(29)20(13)27-12)19(14-3-2-4-16(25)9-14)28-22-18(24)10-15(23)11-26-22/h2-11,19,29H,1H3,(H,26,28).
What are the key properties of 7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol?
7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol has a molecular weight of 428.29 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3,5-dichloro-2-pyridinyl)amino]-(3-fluorophenyl)methyl]-2-methylquinolin-8-ol is sourced from PubChem (CID 50740058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).