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

C29H24FN3O6 — CID 69482061

IUPACethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C29H24FN3O6/c1-2-39-29(38)23-25(34)24-22(15-18(16-31-24)14-17-8-10-19(30)11-9-17)32(28(23)37)12-5-13-33-26(35)20-6-3-4-7-21(20)27(33)36/h3-4,6-11,15-16,34H,2,5,12-14H2,1H3
InChIKeyRKTXUQGBGCUUHR-UHFFFAOYSA-N
MW529.52 g/mol
LogP3.69
Rot. Bonds8

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

ethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 69482061) has the molecular formula C29H24FN3O6 and a molecular weight of 529.52 g/mol. Its IUPAC name is ethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID69482061
Molecular FormulaC29H24FN3O6
Molecular Weight529.52 g/mol
Exact Mass529.16
IUPAC Nameethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C29H24FN3O6/c1-2-39-29(38)23-25(34)24-22(15-18(16-31-24)14-17-8-10-19(30)11-9-17)32(28(23)37)12-5-13-33-26(35)20-6-3-4-7-21(20)27(33)36/h3-4,6-11,15-16,34H,2,5,12-14H2,1H3
InChIKeyRKTXUQGBGCUUHR-UHFFFAOYSA-N
XLogP3.69
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (CID 69482061) is ethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCCN2C(=O)c3ccccc3C2=O)c1=O.
What is the InChIKey of ethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is RKTXUQGBGCUUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O6/c1-2-39-29(38)23-25(34)24-22(15-18(16-31-24)14-17-8-10-19(30)11-9-17)32(28(23)37)12-5-13-33-26(35)20-6-3-4-7-21(20)27(33)36/h3-4,6-11,15-16,34H,2,5,12-14H2,1H3.
What are the key properties of ethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 529.52 g/mol, XLogP of 3.69, 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)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 69482061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).