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

C28H22FN3O6 — CID 69480967

IUPACethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C28H22FN3O6/c1-2-38-28(37)22-24(33)23-21(14-17(15-30-23)13-16-7-9-18(29)10-8-16)31(27(22)36)11-12-32-25(34)19-5-3-4-6-20(19)26(32)35/h3-10,14-15,33H,2,11-13H2,1H3
InChIKeyRMKLNPIRRXBFBI-UHFFFAOYSA-N
MW515.50 g/mol
LogP3.30
Rot. Bonds7

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

ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 69480967) has the molecular formula C28H22FN3O6 and a molecular weight of 515.50 g/mol. Its IUPAC name is ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID69480967
Molecular FormulaC28H22FN3O6
Molecular Weight515.50 g/mol
Exact Mass515.15
IUPAC Nameethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C28H22FN3O6/c1-2-38-28(37)22-24(33)23-21(14-17(15-30-23)13-16-7-9-18(29)10-8-16)31(27(22)36)11-12-32-25(34)19-5-3-4-6-20(19)26(32)35/h3-10,14-15,33H,2,11-13H2,1H3
InChIKeyRMKLNPIRRXBFBI-UHFFFAOYSA-N
XLogP3.30
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 53.30
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-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (CID 69480967) is ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-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-2-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2C(=O)c3ccccc3C2=O)c1=O.
What is the InChIKey of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is RMKLNPIRRXBFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O6/c1-2-38-28(37)22-24(33)23-21(14-17(15-30-23)13-16-7-9-18(29)10-8-16)31(27(22)36)11-12-32-25(34)19-5-3-4-6-20(19)26(32)35/h3-10,14-15,33H,2,11-13H2,1H3.
What are the key properties of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 515.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 69480967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).