1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane

C30H41FN6O4S — CID 144500150

About 1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane

1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane (PubChem CID 144500150) has the molecular formula C30H41FN6O4S and a molecular weight of 600.76 g/mol. Its IUPAC name is 1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane.

Molecular Properties

• Compound Name: 1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane
• PubChem CID: 144500150
• Molecular Formula: C30H41FN6O4S
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.29
• IUPAC Name: 1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane
• SMILES: CC.NCCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NS(=O)CO6)(CC3)CO4)c2n1
• InChI: InChI=1S/C28H35FN6O4S.C2H6/c29-21-16-31-22-4-6-24(37-14-2-1-13-30)34-25(22)20(21)7-8-28-11-9-27(10-12-28,17-39-28)32-15-19-3-5-23-26(33-19)35-40(36)18-38-23;1-2/h3-6,16,32H,1-2,7-15,17-18,30H2,(H,33,35);1-2H3
• InChIKey: CQKNCHCBEXIRPH-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 133.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane?

The IUPAC name of 1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane (CID 144500150) is 1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane.

What is the SMILES notation for 1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane?

The canonical SMILES for 1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane is CC.NCCCCOc1ccc2ncc(F)c(CCC34CCC(NCc5ccc6c(n5)NS(=O)CO6)(CC3)CO4)c2n1.

What is the InChIKey of 1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane?

The InChIKey is CQKNCHCBEXIRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O4S.C2H6/c29-21-16-31-22-4-6-24(37-14-2-1-13-30)34-25(22)20(21)7-8-28-11-9-27(10-12-28,17-39-28)32-15-19-3-5-23-26(33-19)35-40(36)18-38-23;1-2/h3-6,16,32H,1-2,7-15,17-18,30H2,(H,33,35);1-2H3.

What are the key properties of 1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane?

1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane has a molecular weight of 600.76 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane is sourced from PubChem (CID 144500150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).