ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate

C26H28FN3O7S — CID 59799191

IUPACethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(C)=O)c2ncc(Cc3ccc(F)cc3CN3CCCCS3(=O)=O)cc2n(C)c1=O
InChIInChI=1S/C26H28FN3O7S/c1-4-36-26(33)22-24(37-16(2)31)23-21(29(3)25(22)32)12-17(14-28-23)11-18-7-8-20(27)13-19(18)15-30-9-5-6-10-38(30,34)35/h7-8,12-14H,4-6,9-11,15H2,1-3H3
InChIKeyIURACZHVUYVGQA-UHFFFAOYSA-N
MW545.59 g/mol
LogP2.69
Rot. Bonds7

About ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 59799191) has the molecular formula C26H28FN3O7S and a molecular weight of 545.59 g/mol. Its IUPAC name is ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID59799191
Molecular FormulaC26H28FN3O7S
Molecular Weight545.59 g/mol
Exact Mass545.16
IUPAC Nameethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(C)=O)c2ncc(Cc3ccc(F)cc3CN3CCCCS3(=O)=O)cc2n(C)c1=O
InChIInChI=1S/C26H28FN3O7S/c1-4-36-26(33)22-24(37-16(2)31)23-21(29(3)25(22)32)12-17(14-28-23)11-18-7-8-20(27)13-19(18)15-30-9-5-6-10-38(30,34)35/h7-8,12-14H,4-6,9-11,15H2,1-3H3
InChIKeyIURACZHVUYVGQA-UHFFFAOYSA-N
XLogP2.69
TPSA124.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (CID 59799191) is ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(OC(C)=O)c2ncc(Cc3ccc(F)cc3CN3CCCCS3(=O)=O)cc2n(C)c1=O.
What is the InChIKey of ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is IURACZHVUYVGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O7S/c1-4-36-26(33)22-24(37-16(2)31)23-21(29(3)25(22)32)12-17(14-28-23)11-18-7-8-20(27)13-19(18)15-30-9-5-6-10-38(30,34)35/h7-8,12-14H,4-6,9-11,15H2,1-3H3.
What are the key properties of ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 545.59 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-7-[[2-[(1,1-dioxothiazinan-2-yl)methyl]-4-fluorophenyl]methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 59799191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).