2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate

C20H18F2N4O5 — CID 86293975

IUPAC2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate
SMILESCC(=O)OCCNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIInChI=1S/C20H18F2N4O5/c1-11(27)31-8-7-23-17-14-3-2-6-24-18(14)26(30)20(29)16(17)19(28)25-10-12-4-5-13(21)9-15(12)22/h2-6,9,23,30H,7-8,10H2,1H3,(H,25,28)
InChIKeyXYTRSOQFDCSKJO-UHFFFAOYSA-N
MW432.38 g/mol
LogP1.82
Rot. Bonds7

About 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate

2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate (PubChem CID 86293975) has the molecular formula C20H18F2N4O5 and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate
PubChem CID86293975
Molecular FormulaC20H18F2N4O5
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC Name2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate
SMILESCC(=O)OCCNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12
InChIInChI=1S/C20H18F2N4O5/c1-11(27)31-8-7-23-17-14-3-2-6-24-18(14)26(30)20(29)16(17)19(28)25-10-12-4-5-13(21)9-15(12)22/h2-6,9,23,30H,7-8,10H2,1H3,(H,25,28)
InChIKeyXYTRSOQFDCSKJO-UHFFFAOYSA-N
XLogP1.82
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate?
The IUPAC name of 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate (CID 86293975) is 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate.
What is the SMILES notation for 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate?
The canonical SMILES for 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate is CC(=O)OCCNc1c(C(=O)NCc2ccc(F)cc2F)c(=O)n(O)c2ncccc12.
What is the InChIKey of 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate?
The InChIKey is XYTRSOQFDCSKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O5/c1-11(27)31-8-7-23-17-14-3-2-6-24-18(14)26(30)20(29)16(17)19(28)25-10-12-4-5-13(21)9-15(12)22/h2-6,9,23,30H,7-8,10H2,1H3,(H,25,28).
What are the key properties of 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate?
2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate has a molecular weight of 432.38 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,4-difluorophenyl)methylcarbamoyl]-1-hydroxy-2-oxo-1,8-naphthyridin-4-yl]amino]ethyl acetate is sourced from PubChem (CID 86293975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).