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

C29H26FN3O6 — CID 66660649

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

ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate (PubChem CID 66660649) has the molecular formula C29H26FN3O6 and a molecular weight of 531.54 g/mol. Its IUPAC name is ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
• PubChem CID: 66660649
• Molecular Formula: C29H26FN3O6
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.18
• IUPAC Name: ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2c(ncc(Cc3ccc(F)cc3)c2C)C1O
• InChI: InChI=1S/C29H26FN3O6/c1-3-39-29(38)22-25(34)23-24(16(2)18(15-31-23)14-17-8-10-19(30)11-9-17)32(28(22)37)12-13-33-26(35)20-6-4-5-7-21(20)27(33)36/h4-11,15,22,25,34H,3,12-14H2,1-2H3
• InChIKey: XSTCFBRGFNGTQV-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 117.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate (CID 66660649) is ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate.

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

The canonical SMILES for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate is CCOC(=O)C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2c(ncc(Cc3ccc(F)cc3)c2C)C1O.

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

The InChIKey is XSTCFBRGFNGTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O6/c1-3-39-29(38)22-25(34)23-24(16(2)18(15-31-23)14-17-8-10-19(30)11-9-17)32(28(22)37)12-13-33-26(35)20-6-4-5-7-21(20)27(33)36/h4-11,15,22,25,34H,3,12-14H2,1-2H3.

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

ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate has a molecular weight of 531.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-3,4-dihydro-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 66660649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).