benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate

C38H44F2N6O5 — CID 176882443

About benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate

benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate (PubChem CID 176882443) has the molecular formula C38H44F2N6O5 and a molecular weight of 702.80 g/mol. Its IUPAC name is benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate
• PubChem CID: 176882443
• Molecular Formula: C38H44F2N6O5
• Molecular Weight: 702.80 g/mol
• Exact Mass: 702.33
• IUPAC Name: benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate
• SMILES: CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)CC1
• InChI: InChI=1S/C38H44F2N6O5/c1-2-50-34-10-6-9-31(40)30(34)25-44-17-20-45(21-18-44)37(48)36(42-38(49)51-26-27-7-4-3-5-8-27)28-13-15-43(16-14-28)19-22-46-33-23-29(39)24-41-32(33)11-12-35(46)47/h3-12,23-24,28,36H,2,13-22,25-26H2,1H3,(H,42,49)/t36-/m1/s1
• InChIKey: OMZYYWHTCJDEDO-PSXMRANNSA-N
• XLogP: 4.42
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.80
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate (CID 176882443) is benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)CC1.

What is the InChIKey of benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate?

The InChIKey is OMZYYWHTCJDEDO-PSXMRANNSA-N. The full InChI is InChI=1S/C38H44F2N6O5/c1-2-50-34-10-6-9-31(40)30(34)25-44-17-20-45(21-18-44)37(48)36(42-38(49)51-26-27-7-4-3-5-8-27)28-13-15-43(16-14-28)19-22-46-33-23-29(39)24-41-32(33)11-12-35(46)47/h3-12,23-24,28,36H,2,13-22,25-26H2,1H3,(H,42,49)/t36-/m1/s1.

What are the key properties of benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate?

benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate has a molecular weight of 702.80 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176882443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).