ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate

C27H25BrFN3O5 — CID 143931689

About ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate

ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate (PubChem CID 143931689) has the molecular formula C27H25BrFN3O5 and a molecular weight of 570.42 g/mol. Its IUPAC name is ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
• PubChem CID: 143931689
• Molecular Formula: C27H25BrFN3O5
• Molecular Weight: 570.42 g/mol
• Exact Mass: 569.10
• IUPAC Name: ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)C1C(=O)N(CCNC(=O)c2ccccc2)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O
• InChI: InChI=1S/C27H25BrFN3O5/c1-2-37-27(36)20-24(33)22-23(21(28)18(15-31-22)14-16-8-10-19(29)11-9-16)32(26(20)35)13-12-30-25(34)17-6-4-3-5-7-17/h3-11,15,20,24,33H,2,12-14H2,1H3,(H,30,34)
• InChIKey: NMTIVHSYYSWIBQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.42
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate (CID 143931689) is ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate is CCOC(=O)C1C(=O)N(CCNC(=O)c2ccccc2)c2c(ncc(Cc3ccc(F)cc3)c2Br)C1O.

What is the InChIKey of ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate?

The InChIKey is NMTIVHSYYSWIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrFN3O5/c1-2-37-27(36)20-24(33)22-23(21(28)18(15-31-22)14-16-8-10-19(29)11-9-16)32(26(20)35)13-12-30-25(34)17-6-4-3-5-7-17/h3-11,15,20,24,33H,2,12-14H2,1H3,(H,30,34).

What are the key properties of ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate?

ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate has a molecular weight of 570.42 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(2-benzamidoethyl)-8-bromo-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 143931689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).