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

C29H25FN4O6 — CID 69482021

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
SMILESCOCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C29H25FN4O6/c1-40-13-10-31-26(36)23-25(35)24-22(15-18(16-32-24)14-17-6-8-19(30)9-7-17)33(29(23)39)11-12-34-27(37)20-4-2-3-5-21(20)28(34)38/h2-9,15-16,35H,10-14H2,1H3,(H,31,36)
InChIKeyMDSMRGUXLRVYPR-UHFFFAOYSA-N
MW544.54 g/mol
LogP2.50
Rot. Bonds9

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

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide (PubChem CID 69482021) has the molecular formula C29H25FN4O6 and a molecular weight of 544.54 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
PubChem CID69482021
Molecular FormulaC29H25FN4O6
Molecular Weight544.54 g/mol
Exact Mass544.18
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide
SMILESCOCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C29H25FN4O6/c1-40-13-10-31-26(36)23-25(35)24-22(15-18(16-32-24)14-17-6-8-19(30)9-7-17)33(29(23)39)11-12-34-27(37)20-4-2-3-5-21(20)28(34)38/h2-9,15-16,35H,10-14H2,1H3,(H,31,36)
InChIKeyMDSMRGUXLRVYPR-UHFFFAOYSA-N
XLogP2.50
TPSA130.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide (CID 69482021) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide is COCCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)cc2n(CCN2C(=O)c3ccccc3C2=O)c1=O.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide?
The InChIKey is MDSMRGUXLRVYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O6/c1-40-13-10-31-26(36)23-25(35)24-22(15-18(16-32-24)14-17-6-8-19(30)9-7-17)33(29(23)39)11-12-34-27(37)20-4-2-3-5-21(20)28(34)38/h2-9,15-16,35H,10-14H2,1H3,(H,31,36).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide has a molecular weight of 544.54 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-7-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-methoxyethyl)-2-oxo-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 69482021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).