2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid

C22H26FN3O4 — CID 71153066

IUPAC2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESNC12CCC(CCc3c(F)cnc4ccc(OCC5CC5C(=O)O)nc34)(CC1)OC2
InChIInChI=1S/C22H26FN3O4/c23-16-10-25-17-1-2-18(29-11-13-9-15(13)20(27)28)26-19(17)14(16)3-4-22-7-5-21(24,6-8-22)12-30-22/h1-2,10,13,15H,3-9,11-12,24H2,(H,27,28)
InChIKeyBDQUVHOYOFMFOC-UHFFFAOYSA-N
MW415.47 g/mol
LogP2.84
Rot. Bonds7

About 2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid

2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 71153066) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID71153066
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESNC12CCC(CCc3c(F)cnc4ccc(OCC5CC5C(=O)O)nc34)(CC1)OC2
InChIInChI=1S/C22H26FN3O4/c23-16-10-25-17-1-2-18(29-11-13-9-15(13)20(27)28)26-19(17)14(16)3-4-22-7-5-21(24,6-8-22)12-30-22/h1-2,10,13,15H,3-9,11-12,24H2,(H,27,28)
InChIKeyBDQUVHOYOFMFOC-UHFFFAOYSA-N
XLogP2.84
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid (CID 71153066) is 2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid is NC12CCC(CCc3c(F)cnc4ccc(OCC5CC5C(=O)O)nc34)(CC1)OC2.
What is the InChIKey of 2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is BDQUVHOYOFMFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c23-16-10-25-17-1-2-18(29-11-13-9-15(13)20(27)28)26-19(17)14(16)3-4-22-7-5-21(24,6-8-22)12-30-22/h1-2,10,13,15H,3-9,11-12,24H2,(H,27,28).
What are the key properties of 2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?
2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71153066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).