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

C29H23BrFN3O6 — CID 59158246

IUPACethyl 8-bromo-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)c(Br)c2n(CCCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C29H23BrFN3O6/c1-2-40-29(39)21-25(35)23-24(22(30)17(15-32-23)14-16-8-10-18(31)11-9-16)33(28(21)38)12-5-13-34-26(36)19-6-3-4-7-20(19)27(34)37/h3-4,6-11,15,35H,2,5,12-14H2,1H3
InChIKeyJNDPXDIWYVBGTL-UHFFFAOYSA-N
MW608.42 g/mol
LogP4.46
Rot. Bonds8

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

ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 59158246) has the molecular formula C29H23BrFN3O6 and a molecular weight of 608.42 g/mol. Its IUPAC name is ethyl 8-bromo-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 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID59158246
Molecular FormulaC29H23BrFN3O6
Molecular Weight608.42 g/mol
Exact Mass607.08
IUPAC Nameethyl 8-bromo-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)c(Br)c2n(CCCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C29H23BrFN3O6/c1-2-40-29(39)21-25(35)23-24(22(30)17(15-32-23)14-16-8-10-18(31)11-9-16)33(28(21)38)12-5-13-34-26(36)19-6-3-4-7-20(19)27(34)37/h3-4,6-11,15,35H,2,5,12-14H2,1H3
InChIKeyJNDPXDIWYVBGTL-UHFFFAOYSA-N
XLogP4.46
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.42
LogP ≤ 54.46
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 8-bromo-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 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (CID 59158246) is ethyl 8-bromo-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 8-bromo-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 8-bromo-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)c(Br)c2n(CCCN2C(=O)c3ccccc3C2=O)c1=O.
What is the InChIKey of ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is JNDPXDIWYVBGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrFN3O6/c1-2-40-29(39)21-25(35)23-24(22(30)17(15-32-23)14-16-8-10-18(31)11-9-16)33(28(21)38)12-5-13-34-26(36)19-6-3-4-7-20(19)27(34)37/h3-4,6-11,15,35H,2,5,12-14H2,1H3.
What are the key properties of ethyl 8-bromo-1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 8-bromo-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 608.42 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-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 59158246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).