4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one

C20H22ClFN4O3 — CID 167341677

IUPAC4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one
SMILESCC(c1c[nH]c(=O)c2cnccc12)N(CCCO)C(O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H22ClFN4O3/c1-12(15-11-24-19(28)16-10-23-6-5-14(15)16)26(7-2-8-27)20(29)25-13-3-4-18(22)17(21)9-13/h3-6,9-12,20,25,27,29H,2,7-8H2,1H3,(H,24,28)
InChIKeyQMKAKJKTOODGFU-UHFFFAOYSA-N
MW420.87 g/mol
LogP2.85
Rot. Bonds8

About 4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one

4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one (PubChem CID 167341677) has the molecular formula C20H22ClFN4O3 and a molecular weight of 420.87 g/mol. Its IUPAC name is 4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one
PubChem CID167341677
Molecular FormulaC20H22ClFN4O3
Molecular Weight420.87 g/mol
Exact Mass420.14
IUPAC Name4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one
SMILESCC(c1c[nH]c(=O)c2cnccc12)N(CCCO)C(O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H22ClFN4O3/c1-12(15-11-24-19(28)16-10-23-6-5-14(15)16)26(7-2-8-27)20(29)25-13-3-4-18(22)17(21)9-13/h3-6,9-12,20,25,27,29H,2,7-8H2,1H3,(H,24,28)
InChIKeyQMKAKJKTOODGFU-UHFFFAOYSA-N
XLogP2.85
TPSA101.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminopropyl)-3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151641819
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 151577832
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-propylurea
CID 154929546
3-(3-chloro-4-fluorophenyl)-1-(2-methylsulfonylethyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150356726
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(pyrimidin-4-ylmethyl)urea
CID 151083462
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[3-hydroxy-2-(hydroxymethyl)propyl]urea
CID 152626275
3-(3-chloro-4-fluorophenyl)-1-[1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(1,3-thiazol-5-ylmethyl)urea
CID 150080628
3-(3-chloro-4-fluorophenyl)-1-[(1S)-1-(6-fluoro-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-(2-sulfamoylethyl)urea
CID 151112269
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]urea
CID 150108561
3-(3-chloro-4-fluorophenyl)-1-[(1R)-1-(1-oxo-2H-isoquinolin-4-yl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 150256276
1-[(1R)-1-(6-chloro-4-oxo-3H-phthalazin-1-yl)ethyl]-3-(4-fluorophenyl)-1-(3-hydroxypropyl)urea
CID 169279047
3-(3-chloro-4-fluorophenyl)-1-[1-(5-methoxy-1-oxo-2H-isoquinolin-4-yl)ethyl]-1-methylurea
CID 151298449

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one?
The IUPAC name of 4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one (CID 167341677) is 4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one is CC(c1c[nH]c(=O)c2cnccc12)N(CCCO)C(O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one?
The InChIKey is QMKAKJKTOODGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3/c1-12(15-11-24-19(28)16-10-23-6-5-14(15)16)26(7-2-8-27)20(29)25-13-3-4-18(22)17(21)9-13/h3-6,9-12,20,25,27,29H,2,7-8H2,1H3,(H,24,28).
What are the key properties of 4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one?
4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one has a molecular weight of 420.87 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(3-chloro-4-fluoroanilino)-hydroxymethyl]-(3-hydroxypropyl)amino]ethyl]-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 167341677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).