Methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate

C₂₅H₂₂FN₃O₄ — CID 118888106

About Methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate

Methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate (PubChem CID 118888106) has the molecular formula C₂₅H₂₂FN₃O₄ and a molecular weight of 447.47 g/mol. Its IUPAC name is methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate.

Molecular Properties

• Compound Name: Methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
• PubChem CID: 118888106
• Molecular Formula: C₂₅H₂₂FN₃O₄
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.16
• IUPAC Name: methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
• SMILES: COC(=O)c1ccc([C@H](C)Nc2nccc3ccnc(Oc4ccc(OC)cc4F)c23)cc1
• InChI: InChI=1S/C25H22FN3O4/c1-15(16-4-6-18(7-5-16)25(30)32-3)29-23-22-17(10-12-27-23)11-13-28-24(22)33-21-9-8-19(31-2)14-20(21)26/h4-15H,1-3H3,(H,27,29)/t15-/m0/s1
• InChIKey: AVCZLISCUNPVCS-HNNXBMFYSA-N
• XLogP: 5.53
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?

The IUPAC name of Methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate (CID 118888106) is methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate.

What is the SMILES notation for Methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?

The canonical SMILES for Methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate is COC(=O)c1ccc([C@H](C)Nc2nccc3ccnc(Oc4ccc(OC)cc4F)c23)cc1.

What is the InChIKey of Methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?

The InChIKey is AVCZLISCUNPVCS-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-15(16-4-6-18(7-5-16)25(30)32-3)29-23-22-17(10-12-27-23)11-13-28-24(22)33-21-9-8-19(31-2)14-20(21)26/h4-15H,1-3H3,(H,27,29)/t15-/m0/s1.

What are the key properties of Methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate?

Methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate has a molecular weight of 447.47 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate is sourced from PubChem (CID 118888106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118888106 — identifiers, structure, computed properties (public domain)

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