5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol

C22H17ClFN3O — CID 139425889

IUPAC5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol
SMILESCc1ccc2c(Cl)cc(C(Nc3cccnc3)c3ccc(F)cc3)c(O)c2n1
InChIInChI=1S/C22H17ClFN3O/c1-13-4-9-17-19(23)11-18(22(28)21(17)26-13)20(14-5-7-15(24)8-6-14)27-16-3-2-10-25-12-16/h2-12,20,27-28H,1H3
InChIKeyULYZOGXSYVRZFN-UHFFFAOYSA-N
MW393.85 g/mol
LogP5.64
Rot. Bonds4

About 5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol

5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol (PubChem CID 139425889) has the molecular formula C22H17ClFN3O and a molecular weight of 393.85 g/mol. Its IUPAC name is 5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol.

Molecular Properties

Compound Name5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol
PubChem CID139425889
Molecular FormulaC22H17ClFN3O
Molecular Weight393.85 g/mol
Exact Mass393.10
IUPAC Name5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol
SMILESCc1ccc2c(Cl)cc(C(Nc3cccnc3)c3ccc(F)cc3)c(O)c2n1
InChIInChI=1S/C22H17ClFN3O/c1-13-4-9-17-19(23)11-18(22(28)21(17)26-13)20(14-5-7-15(24)8-6-14)27-16-3-2-10-25-12-16/h2-12,20,27-28H,1H3
InChIKeyULYZOGXSYVRZFN-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 5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol?
The IUPAC name of 5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol (CID 139425889) is 5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol.
What is the SMILES notation for 5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol?
The canonical SMILES for 5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol is Cc1ccc2c(Cl)cc(C(Nc3cccnc3)c3ccc(F)cc3)c(O)c2n1.
What is the InChIKey of 5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol?
The InChIKey is ULYZOGXSYVRZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O/c1-13-4-9-17-19(23)11-18(22(28)21(17)26-13)20(14-5-7-15(24)8-6-14)27-16-3-2-10-25-12-16/h2-12,20,27-28H,1H3.
What are the key properties of 5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol?
5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-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 5-chloro-7-[(4-fluorophenyl)-(pyridin-3-ylamino)methyl]-2-methylquinolin-8-ol is sourced from PubChem (CID 139425889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).