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

C23H19ClFN3O — CID 58542859

IUPAC7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol
SMILESCc1ccc(C(Nc2cc(C)c(Cl)cn2)c2ccc3cccnc3c2O)cc1F
InChIInChI=1S/C23H19ClFN3O/c1-13-5-6-16(11-19(13)25)21(28-20-10-14(2)18(24)12-27-20)17-8-7-15-4-3-9-26-22(15)23(17)29/h3-12,21,29H,1-2H3,(H,27,28)
InChIKeySHFMZILVLJZVHF-UHFFFAOYSA-N
MW407.88 g/mol
LogP5.95
Rot. Bonds4

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

7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol (PubChem CID 58542859) has the molecular formula C23H19ClFN3O and a molecular weight of 407.88 g/mol. Its IUPAC name is 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol
PubChem CID58542859
Molecular FormulaC23H19ClFN3O
Molecular Weight407.88 g/mol
Exact Mass407.12
IUPAC Name7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol
SMILESCc1ccc(C(Nc2cc(C)c(Cl)cn2)c2ccc3cccnc3c2O)cc1F
InChIInChI=1S/C23H19ClFN3O/c1-13-5-6-16(11-19(13)25)21(28-20-10-14(2)18(24)12-27-20)17-8-7-15-4-3-9-26-22(15)23(17)29/h3-12,21,29H,1-2H3,(H,27,28)
InChIKeySHFMZILVLJZVHF-UHFFFAOYSA-N
XLogP5.95
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.88
LogP ≤ 55.95
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-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol?
The IUPAC name of 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol (CID 58542859) is 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol.
What is the SMILES notation for 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol?
The canonical SMILES for 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol is Cc1ccc(C(Nc2cc(C)c(Cl)cn2)c2ccc3cccnc3c2O)cc1F.
What is the InChIKey of 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol?
The InChIKey is SHFMZILVLJZVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O/c1-13-5-6-16(11-19(13)25)21(28-20-10-14(2)18(24)12-27-20)17-8-7-15-4-3-9-26-22(15)23(17)29/h3-12,21,29H,1-2H3,(H,27,28).
What are the key properties of 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol?
7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol has a molecular weight of 407.88 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(5-chloro-4-methyl-2-pyridinyl)amino]-(3-fluoro-4-methylphenyl)methyl]quinolin-8-ol is sourced from PubChem (CID 58542859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).