ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate

C21H21F2N5O3 — CID 11796825

IUPACethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2nc(N3CCN(C)CC3)c(F)cc2c1=O
InChIInChI=1S/C21H21F2N5O3/c1-3-31-21(30)15-12-28(17-5-4-13(22)11-24-17)19-14(18(15)29)10-16(23)20(25-19)27-8-6-26(2)7-9-27/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyUDIAUTNEMSUHBY-UHFFFAOYSA-N
MW429.43 g/mol
LogP1.99
Rot. Bonds4

About ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 11796825) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID11796825
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Nameethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cn2)c2nc(N3CCN(C)CC3)c(F)cc2c1=O
InChIInChI=1S/C21H21F2N5O3/c1-3-31-21(30)15-12-28(17-5-4-13(22)11-24-17)19-14(18(15)29)10-16(23)20(25-19)27-8-6-26(2)7-9-27/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyUDIAUTNEMSUHBY-UHFFFAOYSA-N
XLogP1.99
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate (CID 11796825) is ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2nc(N3CCN(C)CC3)c(F)cc2c1=O.
What is the InChIKey of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is UDIAUTNEMSUHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-3-31-21(30)15-12-28(17-5-4-13(22)11-24-17)19-14(18(15)29)10-16(23)20(25-19)27-8-6-26(2)7-9-27/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate?
ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-(5-fluoro-2-pyridinyl)-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 11796825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).