ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate

C21H16FN5O5 — CID 135869513

IUPACethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12
InChIInChI=1S/C21H16FN5O5/c1-2-31-21(30)19(29)25-18-13-4-3-9-23-15(13)17(28)16(24-18)20-27-26-14(32-20)10-11-5-7-12(22)8-6-11/h3-9,28H,2,10H2,1H3,(H,24,25,29)
InChIKeyXCPLJZPKKYYYBZ-UHFFFAOYSA-N
MW437.39 g/mol
LogP2.62
Rot. Bonds5

About ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate

ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate (PubChem CID 135869513) has the molecular formula C21H16FN5O5 and a molecular weight of 437.39 g/mol. Its IUPAC name is ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate
PubChem CID135869513
Molecular FormulaC21H16FN5O5
Molecular Weight437.39 g/mol
Exact Mass437.11
IUPAC Nameethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12
InChIInChI=1S/C21H16FN5O5/c1-2-31-21(30)19(29)25-18-13-4-3-9-23-15(13)17(28)16(24-18)20-27-26-14(32-20)10-11-5-7-12(22)8-6-11/h3-9,28H,2,10H2,1H3,(H,24,25,29)
InChIKeyXCPLJZPKKYYYBZ-UHFFFAOYSA-N
XLogP2.62
TPSA140.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate (CID 135869513) is ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12.
What is the InChIKey of ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate?
The InChIKey is XCPLJZPKKYYYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O5/c1-2-31-21(30)19(29)25-18-13-4-3-9-23-15(13)17(28)16(24-18)20-27-26-14(32-20)10-11-5-7-12(22)8-6-11/h3-9,28H,2,10H2,1H3,(H,24,25,29).
What are the key properties of ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate?
ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate has a molecular weight of 437.39 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-8-hydroxy-1,6-naphthyridin-5-yl]amino]-2-oxoacetate is sourced from PubChem (CID 135869513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).