7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol

C22H17ClFN3O — CID 58542755

IUPAC7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol
SMILESCc1ccc(C(Nc2ccc(Cl)cn2)c2ccc3cccnc3c2O)cc1F
InChIInChI=1S/C22H17ClFN3O/c1-13-4-5-15(11-18(13)24)20(27-19-9-7-16(23)12-26-19)17-8-6-14-3-2-10-25-21(14)22(17)28/h2-12,20,28H,1H3,(H,26,27)
InChIKeyVLYNBQDXUPCORO-UHFFFAOYSA-N
MW393.85 g/mol
LogP5.64
Rot. Bonds4

About 7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol

7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol (PubChem CID 58542755) has the molecular formula C22H17ClFN3O and a molecular weight of 393.85 g/mol. Its IUPAC name is 7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol
PubChem CID58542755
Molecular FormulaC22H17ClFN3O
Molecular Weight393.85 g/mol
Exact Mass393.10
IUPAC Name7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol
SMILESCc1ccc(C(Nc2ccc(Cl)cn2)c2ccc3cccnc3c2O)cc1F
InChIInChI=1S/C22H17ClFN3O/c1-13-4-5-15(11-18(13)24)20(27-19-9-7-16(23)12-26-19)17-8-6-14-3-2-10-25-21(14)22(17)28/h2-12,20,28H,1H3,(H,26,27)
InChIKeyVLYNBQDXUPCORO-UHFFFAOYSA-N
XLogP5.64
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.85
LogP ≤ 55.64
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-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol?
The IUPAC name of 7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol (CID 58542755) is 7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol.
What is the SMILES notation for 7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol?
The canonical SMILES for 7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol is Cc1ccc(C(Nc2ccc(Cl)cn2)c2ccc3cccnc3c2O)cc1F.
What is the InChIKey of 7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol?
The InChIKey is VLYNBQDXUPCORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O/c1-13-4-5-15(11-18(13)24)20(27-19-9-7-16(23)12-26-19)17-8-6-14-3-2-10-25-21(14)22(17)28/h2-12,20,28H,1H3,(H,26,27).
What are the key properties of 7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol?
7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol has a molecular weight of 393.85 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(5-chloro-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol is sourced from PubChem (CID 58542755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).