N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C23H23FN4O3 — CID 11647486

About N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11647486) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 11647486
• Molecular Formula: C23H23FN4O3
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.18
• IUPAC Name: N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN4CC(C#N)C4)cc3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C23H23FN4O3/c1-15(29)26-10-20-14-28(23(30)31-20)19-6-7-21(22(24)8-19)18-4-2-16(3-5-18)11-27-12-17(9-25)13-27/h2-8,17,20H,10-14H2,1H3,(H,26,29)/t20-/m0/s1
• InChIKey: BCSDMLGDJWKYOB-FQEVSTJZSA-N
• XLogP: 2.91
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11647486) is N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CN4CC(C#N)C4)cc3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is BCSDMLGDJWKYOB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-15(29)26-10-20-14-28(23(30)31-20)19-6-7-21(22(24)8-19)18-4-2-16(3-5-18)11-27-12-17(9-25)13-27/h2-8,17,20H,10-14H2,1H3,(H,26,29)/t20-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 422.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[4-[(3-cyanoazetidin-1-yl)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11647486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).