2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one

C22H15Cl2F2N3O — CID 52942449

IUPAC2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one
SMILESCC(Nc1nc2cc[nH]c(=O)c2cc1-c1ccc(F)cc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C22H15Cl2F2N3O/c1-11(14-9-19(26)18(24)10-17(14)23)28-21-15(12-2-4-13(25)5-3-12)8-16-20(29-21)6-7-27-22(16)30/h2-11H,1H3,(H,27,30)(H,28,29)
InChIKeyWBSBRCJNWZWMFW-UHFFFAOYSA-N
MW446.28 g/mol
LogP6.35
Rot. Bonds4

About 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one

2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one (PubChem CID 52942449) has the molecular formula C22H15Cl2F2N3O and a molecular weight of 446.28 g/mol. Its IUPAC name is 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one.

Molecular Properties

Compound Name2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one
PubChem CID52942449
Molecular FormulaC22H15Cl2F2N3O
Molecular Weight446.28 g/mol
Exact Mass445.06
IUPAC Name2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one
SMILESCC(Nc1nc2cc[nH]c(=O)c2cc1-c1ccc(F)cc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C22H15Cl2F2N3O/c1-11(14-9-19(26)18(24)10-17(14)23)28-21-15(12-2-4-13(25)5-3-12)8-16-20(29-21)6-7-27-22(16)30/h2-11H,1H3,(H,27,30)(H,28,29)
InChIKeyWBSBRCJNWZWMFW-UHFFFAOYSA-N
XLogP6.35
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.28
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Naphthyridinone
CID 11386747
(R)-9-fluoro-6-(1,1,1-trifluoro-3-methylbutan-2-ylamino)benzo[c][1,6]naphthyridin-1(2H)-one
CID 50925513
N-[(4-chlorophenyl)methyl]-4-hydroxy-7-methyl-1,8-naphthyridine-3-carboxamide
CID 9945283
N-(6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-1,3-dimethyl-2-oxo-1,2-dihydro-1,8-naphthyridin-4-yl)acetamide
CID 11167681
N-(6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-3-isopropyl-1-methyl-2-oxo-1,2-dihydro-1,8-naphthyridin-4-yl)acetamide
CID 11386749
N-(3-acetyl-6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-1-isobutyl-2-oxo-1,2-dihydro-1,8-naphthyridin-4-yl)acetamide
CID 11410344
N-(6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-1-methyl-2-oxo-1,2-dihydro-1,8-naphthyridin-4-yl)acetamide
CID 11454267
6-(2,6-dichlorobenzylamino)-9-fluorobenzo[c][1,6]naphthyridin-1(2H)-one
CID 25096276
N-(5-(4-chlorophenyl)-3-cyano-6-(2,4-dichlorophenyl)pyridin-2-yl)-3,4-difluorobenzamide
CID 44440996
(S)-9-fluoro-6-(1,1,1-trifluoro-3-methylbutan-2-ylamino)benzo[c][1,6]naphthyridin-1(2H)-one
CID 52942701
9-fluoro-6-(isopropylamino)benzo[c][1,6]naphthyridin-1(2H)-one
CID 52944434
6-(2,6-dichlorophenylamino)-9-fluorobenzo[c][1,6]naphthyridin-1(2H)-one
CID 52946313

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one?
The IUPAC name of 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one (CID 52942449) is 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one.
What is the SMILES notation for 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one?
The canonical SMILES for 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one is CC(Nc1nc2cc[nH]c(=O)c2cc1-c1ccc(F)cc1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one?
The InChIKey is WBSBRCJNWZWMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F2N3O/c1-11(14-9-19(26)18(24)10-17(14)23)28-21-15(12-2-4-13(25)5-3-12)8-16-20(29-21)6-7-27-22(16)30/h2-11H,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one?
2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one has a molecular weight of 446.28 g/mol, XLogP of 6.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]-3-(4-fluorophenyl)-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 52942449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).