7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol

C21H13Cl2F2N3O — CID 58542924

IUPAC7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESOc1c(C(Nc2ncc(F)cc2F)c2ccc(Cl)cc2Cl)ccc2cccnc12
InChIInChI=1S/C21H13Cl2F2N3O/c22-12-4-6-14(16(23)8-12)19(28-21-17(25)9-13(24)10-27-21)15-5-3-11-2-1-7-26-18(11)20(15)29/h1-10,19,29H,(H,27,28)
InChIKeyALLKHFIWMFSAJP-UHFFFAOYSA-N
MW432.26 g/mol
LogP6.12
Rot. Bonds4

About 7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol

7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol (PubChem CID 58542924) has the molecular formula C21H13Cl2F2N3O and a molecular weight of 432.26 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol
PubChem CID58542924
Molecular FormulaC21H13Cl2F2N3O
Molecular Weight432.26 g/mol
Exact Mass431.04
IUPAC Name7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol
SMILESOc1c(C(Nc2ncc(F)cc2F)c2ccc(Cl)cc2Cl)ccc2cccnc12
InChIInChI=1S/C21H13Cl2F2N3O/c22-12-4-6-14(16(23)8-12)19(28-21-17(25)9-13(24)10-27-21)15-5-3-11-2-1-7-26-18(11)20(15)29/h1-10,19,29H,(H,27,28)
InChIKeyALLKHFIWMFSAJP-UHFFFAOYSA-N
XLogP6.12
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.26
LogP ≤ 56.12
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)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol?
The IUPAC name of 7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol (CID 58542924) is 7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol?
The canonical SMILES for 7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol is Oc1c(C(Nc2ncc(F)cc2F)c2ccc(Cl)cc2Cl)ccc2cccnc12.
What is the InChIKey of 7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol?
The InChIKey is ALLKHFIWMFSAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F2N3O/c22-12-4-6-14(16(23)8-12)19(28-21-17(25)9-13(24)10-27-21)15-5-3-11-2-1-7-26-18(11)20(15)29/h1-10,19,29H,(H,27,28).
What are the key properties of 7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol?
7-[(2,4-dichlorophenyl)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol has a molecular weight of 432.26 g/mol, XLogP of 6.12, 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)-[(3,5-difluoro-2-pyridinyl)amino]methyl]quinolin-8-ol is sourced from PubChem (CID 58542924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).