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

C29H21ClF3N3O6 — CID 149453209

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

ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-1,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 149453209) has the molecular formula C29H21ClF3N3O6 and a molecular weight of 599.95 g/mol. Its IUPAC name is ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-1,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-1,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
• PubChem CID: 149453209
• Molecular Formula: C29H21ClF3N3O6
• Molecular Weight: 599.95 g/mol
• Exact Mass: 599.11
• IUPAC Name: ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-1,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Cl)c2n(C(F)C(F)CN2C(=O)c3ccccc3C2=O)c1=O
• InChI: InChI=1S/C29H21ClF3N3O6/c1-2-42-29(41)20-24(37)22-23(21(30)15(12-34-22)11-14-7-9-16(31)10-8-14)36(28(20)40)25(33)19(32)13-35-26(38)17-5-3-4-6-18(17)27(35)39/h3-10,12,19,25,37H,2,11,13H2,1H3
• InChIKey: YYARVQHALRZBTF-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 118.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.95
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-1,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (CID 149453209) is ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-1,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

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

The canonical SMILES for ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-1,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(Cl)c2n(C(F)C(F)CN2C(=O)c3ccccc3C2=O)c1=O.

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

The InChIKey is YYARVQHALRZBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N3O6/c1-2-42-29(41)20-24(37)22-23(21(30)15(12-34-22)11-14-7-9-16(31)10-8-14)36(28(20)40)25(33)19(32)13-35-26(38)17-5-3-4-6-18(17)27(35)39/h3-10,12,19,25,37H,2,11,13H2,1H3.

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

ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-1,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 599.95 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-1,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 149453209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).