1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

C21H26FN3O3 — CID 71181437

IUPAC1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
SMILESNC12CCC(CCc3c(F)cnc4ccc(O[C@H]5CCOC5)nc34)(CC1)OC2
InChIInChI=1S/C21H26FN3O3/c22-16-11-24-17-1-2-18(28-14-4-10-26-12-14)25-19(17)15(16)3-5-21-8-6-20(23,7-9-21)13-27-21/h1-2,11,14H,3-10,12-13,23H2/t14-,20?,21?/m0/s1
InChIKeyKAIWESXZKXGVML-YJPTXTSQSA-N
MW387.46 g/mol
LogP2.91
Rot. Bonds5

About 1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (PubChem CID 71181437) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.

Molecular Properties

Compound Name1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
PubChem CID71181437
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
SMILESNC12CCC(CCc3c(F)cnc4ccc(O[C@H]5CCOC5)nc34)(CC1)OC2
InChIInChI=1S/C21H26FN3O3/c22-16-11-24-17-1-2-18(28-14-4-10-26-12-14)25-19(17)15(16)3-5-21-8-6-20(23,7-9-21)13-27-21/h1-2,11,14H,3-10,12-13,23H2/t14-,20?,21?/m0/s1
InChIKeyKAIWESXZKXGVML-YJPTXTSQSA-N
XLogP2.91
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The IUPAC name of 1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (CID 71181437) is 1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.
What is the SMILES notation for 1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The canonical SMILES for 1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is NC12CCC(CCc3c(F)cnc4ccc(O[C@H]5CCOC5)nc34)(CC1)OC2.
What is the InChIKey of 1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The InChIKey is KAIWESXZKXGVML-YJPTXTSQSA-N. The full InChI is InChI=1S/C21H26FN3O3/c22-16-11-24-17-1-2-18(28-14-4-10-26-12-14)25-19(17)15(16)3-5-21-8-6-20(23,7-9-21)13-27-21/h1-2,11,14H,3-10,12-13,23H2/t14-,20?,21?/m0/s1.
What are the key properties of 1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine has a molecular weight of 387.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is sourced from PubChem (CID 71181437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).