8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine

C23H20Cl2FN5O3 — CID 177226934

About 8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine

8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine (PubChem CID 177226934) has the molecular formula C23H20Cl2FN5O3 and a molecular weight of 504.35 g/mol. Its IUPAC name is 8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine.

Molecular Properties

• Compound Name: 8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine
• PubChem CID: 177226934
• Molecular Formula: C23H20Cl2FN5O3
• Molecular Weight: 504.35 g/mol
• Exact Mass: 503.09
• IUPAC Name: 8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine
• SMILES: COc1ccc2ncc(F)c(CCC3OCC(n4cc(-c5ccc(Cl)c(Cl)c5)nn4)CO3)c2n1
• InChI: InChI=1S/C23H20Cl2FN5O3/c1-32-21-6-5-19-23(28-21)15(18(26)9-27-19)3-7-22-33-11-14(12-34-22)31-10-20(29-30-31)13-2-4-16(24)17(25)8-13/h2,4-6,8-10,14,22H,3,7,11-12H2,1H3
• InChIKey: YAVBZMFTIMDTDY-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 84.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.35
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine?

The IUPAC name of 8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine (CID 177226934) is 8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine.

What is the SMILES notation for 8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine?

The canonical SMILES for 8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine is COc1ccc2ncc(F)c(CCC3OCC(n4cc(-c5ccc(Cl)c(Cl)c5)nn4)CO3)c2n1.

What is the InChIKey of 8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine?

The InChIKey is YAVBZMFTIMDTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN5O3/c1-32-21-6-5-19-23(28-21)15(18(26)9-27-19)3-7-22-33-11-14(12-34-22)31-10-20(29-30-31)13-2-4-16(24)17(25)8-13/h2,4-6,8-10,14,22H,3,7,11-12H2,1H3.

What are the key properties of 8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine?

8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine has a molecular weight of 504.35 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[5-[4-(3,4-dichlorophenyl)triazol-1-yl]-1,3-dioxan-2-yl]ethyl]-7-fluoro-2-methoxy-1,5-naphthyridine is sourced from PubChem (CID 177226934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).