N-[[(5S)-3-[3,5-difluoro-4-(2-pyridin-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H23F2N5O4 — CID 59531582

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

N-[[(5S)-3-[3,5-difluoro-4-(2-pyridin-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 59531582) has the molecular formula C21H23F2N5O4 and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[[(5S)-3-[3,5-difluoro-4-(2-pyridin-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3,5-difluoro-4-(2-pyridin-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 59531582
• Molecular Formula: C21H23F2N5O4
• Molecular Weight: 447.44 g/mol
• Exact Mass: 447.17
• IUPAC Name: N-[[(5S)-3-[3,5-difluoro-4-(2-pyridin-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCON(c4ccccn4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C21H23F2N5O4/c1-14(29)25-12-16-13-27(21(30)32-16)15-10-17(22)20(18(23)11-15)26-6-7-28(31-9-8-26)19-4-2-3-5-24-19/h2-5,10-11,16H,6-9,12-13H2,1H3,(H,25,29)/t16-/m0/s1
• InChIKey: SQECWKKLZRHFLA-INIZCTEOSA-N
• XLogP: 2.08
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[(5S)-3-[3,5-difluoro-4-(2-pyridin-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 59531582) is N-[[(5S)-3-[3,5-difluoro-4-(2-pyridin-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

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

The canonical SMILES for N-[[(5S)-3-[3,5-difluoro-4-(2-pyridin-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCON(c4ccccn4)CC3)c(F)c2)C(=O)O1.

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

The InChIKey is SQECWKKLZRHFLA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23F2N5O4/c1-14(29)25-12-16-13-27(21(30)32-16)15-10-17(22)20(18(23)11-15)26-6-7-28(31-9-8-26)19-4-2-3-5-24-19/h2-5,10-11,16H,6-9,12-13H2,1H3,(H,25,29)/t16-/m0/s1.

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

N-[[(5S)-3-[3,5-difluoro-4-(2-pyridin-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 447.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3,5-difluoro-4-(2-pyridin-2-yl-1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 59531582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).