benzyl N-[(2S,3R)-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]carbamate

C29H33FN4O5 — CID 86730959

About benzyl N-[(2S,3R)-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]carbamate

benzyl N-[(2S,3R)-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]carbamate (PubChem CID 86730959) has the molecular formula C29H33FN4O5 and a molecular weight of 536.60 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-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]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3R)-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]carbamate
• PubChem CID: 86730959
• Molecular Formula: C29H33FN4O5
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.24
• IUPAC Name: benzyl N-[(2S,3R)-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]carbamate
• SMILES: NC12CCC(CCc3c(F)cnc4ccc(OC[C@H]5OC[C@H]5NC(=O)OCc5ccccc5)nc34)(CC1)OC2
• InChI: InChI=1S/C29H33FN4O5/c30-21-14-32-22-6-7-25(34-26(22)20(21)8-9-29-12-10-28(31,11-13-29)18-39-29)37-17-24-23(16-36-24)33-27(35)38-15-19-4-2-1-3-5-19/h1-7,14,23-24H,8-13,15-18,31H2,(H,33,35)/t23-,24-,28?,29?/m1/s1
• InChIKey: YCQQDZNQVPBZNL-WMHWHAQNSA-N
• XLogP: 3.81
• TPSA: 117.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-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]carbamate?

The IUPAC name of benzyl N-[(2S,3R)-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]carbamate (CID 86730959) is benzyl N-[(2S,3R)-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]carbamate.

What is the SMILES notation for benzyl N-[(2S,3R)-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]carbamate?

The canonical SMILES for benzyl N-[(2S,3R)-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]carbamate is NC12CCC(CCc3c(F)cnc4ccc(OC[C@H]5OC[C@H]5NC(=O)OCc5ccccc5)nc34)(CC1)OC2.

What is the InChIKey of benzyl N-[(2S,3R)-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]carbamate?

The InChIKey is YCQQDZNQVPBZNL-WMHWHAQNSA-N. The full InChI is InChI=1S/C29H33FN4O5/c30-21-14-32-22-6-7-25(34-26(22)20(21)8-9-29-12-10-28(31,11-13-29)18-39-29)37-17-24-23(16-36-24)33-27(35)38-15-19-4-2-1-3-5-19/h1-7,14,23-24H,8-13,15-18,31H2,(H,33,35)/t23-,24-,28?,29?/m1/s1.

What are the key properties of benzyl N-[(2S,3R)-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]carbamate?

benzyl N-[(2S,3R)-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]carbamate has a molecular weight of 536.60 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3R)-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]carbamate is sourced from PubChem (CID 86730959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).