methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate

C27H23FN4O4 — CID 142873195

About methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate

methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate (PubChem CID 142873195) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
• PubChem CID: 142873195
• Molecular Formula: C27H23FN4O4
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.17
• IUPAC Name: methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate
• SMILES: [H]/N=C(\O/C(C)=N/[H])c1nc(C(=O)OC)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)cc12
• InChI: InChI=1S/C27H23FN4O4/c1-16(29)36-26(30)23-21-13-19(12-17-8-10-20(28)11-9-17)14-31-22(21)25(24(32-23)27(33)34-2)35-15-18-6-4-3-5-7-18/h3-11,13-14,29-30H,12,15H2,1-2H3/b29-16+,30-26-
• InChIKey: AOTNFZQIWXDMIH-LPGFTEFSSA-N
• XLogP: 5.06
• TPSA: 118.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?

The IUPAC name of methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate (CID 142873195) is methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate.

What is the SMILES notation for methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?

The canonical SMILES for methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate is [H]/N=C(\O/C(C)=N/[H])c1nc(C(=O)OC)c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)cc12.

What is the InChIKey of methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?

The InChIKey is AOTNFZQIWXDMIH-LPGFTEFSSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-16(29)36-26(30)23-21-13-19(12-17-8-10-20(28)11-9-17)14-31-22(21)25(24(32-23)27(33)34-2)35-15-18-6-4-3-5-7-18/h3-11,13-14,29-30H,12,15H2,1-2H3/b29-16+,30-26-.

What are the key properties of methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate?

methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate has a molecular weight of 486.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(C-ethanimidoyloxycarbonimidoyl)-3-[(4-fluorophenyl)methyl]-8-phenylmethoxy-1,6-naphthyridine-7-carboxylate is sourced from PubChem (CID 142873195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).