[(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid

C22H27FN4O5 — CID 71151210

IUPAC[(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid
SMILESNC12CCC(CCc3c(F)cnc4ccc(OC[C@@H]5OC[C@@H]5NC(=O)O)nc34)(CC1)OC2
InChIInChI=1S/C22H27FN4O5/c23-14-9-25-15-1-2-18(31-11-17-16(10-30-17)26-20(28)29)27-19(15)13(14)3-4-22-7-5-21(24,6-8-22)12-32-22/h1-2,9,16-17,26H,3-8,10-12,24H2,(H,28,29)/t16-,17-,21?,22?/m0/s1
InChIKeySXHSGUCKEILAFS-UOBYYGQQSA-N
MW446.48 g/mol
LogP2.16
Rot. Bonds7

About [(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid

[(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid (PubChem CID 71151210) has the molecular formula C22H27FN4O5 and a molecular weight of 446.48 g/mol. Its IUPAC name is [(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid
PubChem CID71151210
Molecular FormulaC22H27FN4O5
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name[(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid
SMILESNC12CCC(CCc3c(F)cnc4ccc(OC[C@@H]5OC[C@@H]5NC(=O)O)nc34)(CC1)OC2
InChIInChI=1S/C22H27FN4O5/c23-14-9-25-15-1-2-18(31-11-17-16(10-30-17)26-20(28)29)27-19(15)13(14)3-4-22-7-5-21(24,6-8-22)12-32-22/h1-2,9,16-17,26H,3-8,10-12,24H2,(H,28,29)/t16-,17-,21?,22?/m0/s1
InChIKeySXHSGUCKEILAFS-UOBYYGQQSA-N
XLogP2.16
TPSA128.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid?
The IUPAC name of [(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid (CID 71151210) is [(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid.
What is the SMILES notation for [(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid?
The canonical SMILES for [(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid is NC12CCC(CCc3c(F)cnc4ccc(OC[C@@H]5OC[C@@H]5NC(=O)O)nc34)(CC1)OC2.
What is the InChIKey of [(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid?
The InChIKey is SXHSGUCKEILAFS-UOBYYGQQSA-N. The full InChI is InChI=1S/C22H27FN4O5/c23-14-9-25-15-1-2-18(31-11-17-16(10-30-17)26-20(28)29)27-19(15)13(14)3-4-22-7-5-21(24,6-8-22)12-32-22/h1-2,9,16-17,26H,3-8,10-12,24H2,(H,28,29)/t16-,17-,21?,22?/m0/s1.
What are the key properties of [(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid?
[(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid has a molecular weight of 446.48 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid is sourced from PubChem (CID 71151210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).