ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate

C22H30BrFN4O3 — CID 172629796

IUPACethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate
SMILESCCOC(=O)Cn1c(CC)c(N2CCN(C(C)(C)C)CC2)c(=O)c2nc(Br)c(F)cc21
InChIInChI=1S/C22H30BrFN4O3/c1-6-15-19(26-8-10-27(11-9-26)22(3,4)5)20(30)18-16(12-14(24)21(23)25-18)28(15)13-17(29)31-7-2/h12H,6-11,13H2,1-5H3
InChIKeyUUNJJOOBQMCVSJ-UHFFFAOYSA-N
MW497.41 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate

ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate (PubChem CID 172629796) has the molecular formula C22H30BrFN4O3 and a molecular weight of 497.41 g/mol. Its IUPAC name is ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate
PubChem CID172629796
Molecular FormulaC22H30BrFN4O3
Molecular Weight497.41 g/mol
Exact Mass496.15
IUPAC Nameethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate
SMILESCCOC(=O)Cn1c(CC)c(N2CCN(C(C)(C)C)CC2)c(=O)c2nc(Br)c(F)cc21
InChIInChI=1S/C22H30BrFN4O3/c1-6-15-19(26-8-10-27(11-9-26)22(3,4)5)20(30)18-16(12-14(24)21(23)25-18)28(15)13-17(29)31-7-2/h12H,6-11,13H2,1-5H3
InChIKeyUUNJJOOBQMCVSJ-UHFFFAOYSA-N
XLogP3.34
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate (CID 172629796) is ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate is CCOC(=O)Cn1c(CC)c(N2CCN(C(C)(C)C)CC2)c(=O)c2nc(Br)c(F)cc21.
What is the InChIKey of ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate?
The InChIKey is UUNJJOOBQMCVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrFN4O3/c1-6-15-19(26-8-10-27(11-9-26)22(3,4)5)20(30)18-16(12-14(24)21(23)25-18)28(15)13-17(29)31-7-2/h12H,6-11,13H2,1-5H3.
What are the key properties of ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate?
ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate has a molecular weight of 497.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-3-(4-tert-butylpiperazin-1-yl)-2-ethyl-7-fluoro-4-oxo-1,5-naphthyridin-1-yl]acetate is sourced from PubChem (CID 172629796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).