5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one

C21H14ClF2N3O — CID 10178956

IUPAC5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one
SMILESCc1cc2c(c(Cl)n1)c(=O)cc(Nc1cccc(F)c1)n2-c1cccc(F)c1
InChIInChI=1S/C21H14ClF2N3O/c1-12-8-17-20(21(22)25-12)18(28)11-19(26-15-6-2-4-13(23)9-15)27(17)16-7-3-5-14(24)10-16/h2-11,26H,1H3
InChIKeyPASBPMMNKKRPAP-UHFFFAOYSA-N
MW397.81 g/mol
LogP5.37
Rot. Bonds3

About 5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one

5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one (PubChem CID 10178956) has the molecular formula C21H14ClF2N3O and a molecular weight of 397.81 g/mol. Its IUPAC name is 5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one
PubChem CID10178956
Molecular FormulaC21H14ClF2N3O
Molecular Weight397.81 g/mol
Exact Mass397.08
IUPAC Name5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one
SMILESCc1cc2c(c(Cl)n1)c(=O)cc(Nc1cccc(F)c1)n2-c1cccc(F)c1
InChIInChI=1S/C21H14ClF2N3O/c1-12-8-17-20(21(22)25-12)18(28)11-19(26-15-6-2-4-13(23)9-15)27(17)16-7-3-5-14(24)10-16/h2-11,26H,1H3
InChIKeyPASBPMMNKKRPAP-UHFFFAOYSA-N
XLogP5.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.81
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one?
The IUPAC name of 5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one (CID 10178956) is 5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one.
What is the SMILES notation for 5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one?
The canonical SMILES for 5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one is Cc1cc2c(c(Cl)n1)c(=O)cc(Nc1cccc(F)c1)n2-c1cccc(F)c1.
What is the InChIKey of 5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one?
The InChIKey is PASBPMMNKKRPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N3O/c1-12-8-17-20(21(22)25-12)18(28)11-19(26-15-6-2-4-13(23)9-15)27(17)16-7-3-5-14(24)10-16/h2-11,26H,1H3.
What are the key properties of 5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one?
5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one has a molecular weight of 397.81 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-fluoroanilino)-1-(3-fluorophenyl)-7-methyl-1,6-naphthyridin-4-one is sourced from PubChem (CID 10178956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).