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

C30H24F3N3O6 — CID 91044088

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

ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 91044088) has the molecular formula C30H24F3N3O6 and a molecular weight of 579.53 g/mol. Its IUPAC name is ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
• PubChem CID: 91044088
• Molecular Formula: C30H24F3N3O6
• Molecular Weight: 579.53 g/mol
• Exact Mass: 579.16
• IUPAC Name: ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c(C)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O
• InChI: InChI=1S/C30H24F3N3O6/c1-3-42-29(41)22-25(37)23-24(16(2)18(13-34-23)12-17-8-10-19(31)11-9-17)35(28(22)40)14-30(32,33)15-36-26(38)20-6-4-5-7-21(20)27(36)39/h4-11,13,37H,3,12,14-15H2,1-2H3
• InChIKey: MFNVYBYCWCWJHK-UHFFFAOYSA-N
• XLogP: 4.25
• 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	579.53
LogP ≤ 5	4.25
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 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate (CID 91044088) is ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate.

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

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

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

The InChIKey is MFNVYBYCWCWJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O6/c1-3-42-29(41)22-25(37)23-24(16(2)18(13-34-23)12-17-8-10-19(31)11-9-17)35(28(22)40)14-30(32,33)15-36-26(38)20-6-4-5-7-21(20)27(36)39/h4-11,13,37H,3,12,14-15H2,1-2H3.

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

ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 579.53 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-8-methyl-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 91044088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).