[3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate

C20H19BrN2O3 — CID 71322085

IUPAC[3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate
SMILESCC(=O)Oc1c(CCCCBr)c(=O)n(-c2ccccc2)c2ncccc12
InChIInChI=1S/C20H19BrN2O3/c1-14(24)26-18-16-11-7-13-22-19(16)23(15-8-3-2-4-9-15)20(25)17(18)10-5-6-12-21/h2-4,7-9,11,13H,5-6,10,12H2,1H3
InChIKeyGJSAKPOOKXNHOM-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.03
Rot. Bonds6

About [3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate

[3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate (PubChem CID 71322085) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is [3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate.

Molecular Properties

Compound Name[3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate
PubChem CID71322085
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name[3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate
SMILESCC(=O)Oc1c(CCCCBr)c(=O)n(-c2ccccc2)c2ncccc12
InChIInChI=1S/C20H19BrN2O3/c1-14(24)26-18-16-11-7-13-22-19(16)23(15-8-3-2-4-9-15)20(25)17(18)10-5-6-12-21/h2-4,7-9,11,13H,5-6,10,12H2,1H3
InChIKeyGJSAKPOOKXNHOM-UHFFFAOYSA-N
XLogP4.03
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate?
The IUPAC name of [3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate (CID 71322085) is [3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate.
What is the SMILES notation for [3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate?
The canonical SMILES for [3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate is CC(=O)Oc1c(CCCCBr)c(=O)n(-c2ccccc2)c2ncccc12.
What is the InChIKey of [3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate?
The InChIKey is GJSAKPOOKXNHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-14(24)26-18-16-11-7-13-22-19(16)23(15-8-3-2-4-9-15)20(25)17(18)10-5-6-12-21/h2-4,7-9,11,13H,5-6,10,12H2,1H3.
What are the key properties of [3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate?
[3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate has a molecular weight of 415.29 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromobutyl)-2-oxo-1-phenyl-1,8-naphthyridin-4-yl] acetate is sourced from PubChem (CID 71322085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).