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

C22H16Cl2FN3O — CID 58542674

IUPAC7-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESCc1cc(Cl)cnc1NC(c1ccc(Cl)c(F)c1)c1ccc2cccnc2c1O
InChIInChI=1S/C22H16Cl2FN3O/c1-12-9-15(23)11-27-22(12)28-19(14-5-7-17(24)18(25)10-14)16-6-4-13-3-2-8-26-20(13)21(16)29/h2-11,19,29H,1H3,(H,27,28)
InChIKeyGSPWVVHSELZOLC-UHFFFAOYSA-N
MW428.29 g/mol
LogP6.29
Rot. Bonds4

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

7-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (PubChem CID 58542674) has the molecular formula C22H16Cl2FN3O and a molecular weight of 428.29 g/mol. Its IUPAC name is 7-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
PubChem CID58542674
Molecular FormulaC22H16Cl2FN3O
Molecular Weight428.29 g/mol
Exact Mass427.07
IUPAC Name7-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESCc1cc(Cl)cnc1NC(c1ccc(Cl)c(F)c1)c1ccc2cccnc2c1O
InChIInChI=1S/C22H16Cl2FN3O/c1-12-9-15(23)11-27-22(12)28-19(14-5-7-17(24)18(25)10-14)16-6-4-13-3-2-8-26-20(13)21(16)29/h2-11,19,29H,1H3,(H,27,28)
InChIKeyGSPWVVHSELZOLC-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-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The IUPAC name of 7-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (CID 58542674) is 7-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The canonical SMILES for 7-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is Cc1cc(Cl)cnc1NC(c1ccc(Cl)c(F)c1)c1ccc2cccnc2c1O.
What is the InChIKey of 7-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
The InChIKey is GSPWVVHSELZOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O/c1-12-9-15(23)11-27-22(12)28-19(14-5-7-17(24)18(25)10-14)16-6-4-13-3-2-8-26-20(13)21(16)29/h2-11,19,29H,1H3,(H,27,28).
What are the key properties of 7-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?
7-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-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-[(4-chloro-3-fluorophenyl)-[(5-chloro-3-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is sourced from PubChem (CID 58542674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).