8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one

C28H29FN4O2 — CID 66887927

IUPAC8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one
SMILESCCN1CCC(c2ccc(Nc3nc(-c4ccc(F)c(OC)c4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C28H29FN4O2/c1-3-33-14-11-19(12-15-33)18-4-7-22(8-5-18)31-27-26-21(10-13-30-28(26)34)16-24(32-27)20-6-9-23(29)25(17-20)35-2/h4-10,13,16-17,19H,3,11-12,14-15H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyUTSJSIUONFFXGK-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.68
Rot. Bonds6

About 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one

8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one (PubChem CID 66887927) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one
PubChem CID66887927
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one
SMILESCCN1CCC(c2ccc(Nc3nc(-c4ccc(F)c(OC)c4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C28H29FN4O2/c1-3-33-14-11-19(12-15-33)18-4-7-22(8-5-18)31-27-26-21(10-13-30-28(26)34)16-24(32-27)20-6-9-23(29)25(17-20)35-2/h4-10,13,16-17,19H,3,11-12,14-15H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyUTSJSIUONFFXGK-UHFFFAOYSA-N
XLogP5.68
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one (CID 66887927) is 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one is CCN1CCC(c2ccc(Nc3nc(-c4ccc(F)c(OC)c4)cc4cc[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one?
The InChIKey is UTSJSIUONFFXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c1-3-33-14-11-19(12-15-33)18-4-7-22(8-5-18)31-27-26-21(10-13-30-28(26)34)16-24(32-27)20-6-9-23(29)25(17-20)35-2/h4-10,13,16-17,19H,3,11-12,14-15H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one?
8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one has a molecular weight of 472.56 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 66887927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).