N-[[(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide

C22H26FN5O4 — CID 89217994

About N-[[(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 89217994) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 89217994
• Molecular Formula: C22H26FN5O4
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.20
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCON(C(=O)c4ccncc4)CC3)c(F)c2)CO1
• InChI: InChI=1S/C22H26FN5O4/c1-16(29)25-13-19-14-27(15-31-19)18-2-3-21(20(23)12-18)26-8-9-28(32-11-10-26)22(30)17-4-6-24-7-5-17/h2-7,12,19H,8-11,13-15H2,1H3,(H,25,29)/t19-/m0/s1
• InChIKey: QULGPAMBQCVWMZ-IBGZPJMESA-N
• XLogP: 1.41
• 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	443.48
LogP ≤ 5	1.41
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-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide (CID 89217994) is N-[[(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide.

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

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCON(C(=O)c4ccncc4)CC3)c(F)c2)CO1.

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

The InChIKey is QULGPAMBQCVWMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-16(29)25-13-19-14-27(15-31-19)18-2-3-21(20(23)12-18)26-8-9-28(32-11-10-26)22(30)17-4-6-24-7-5-17/h2-7,12,19H,8-11,13-15H2,1H3,(H,25,29)/t19-/m0/s1.

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

N-[[(5S)-3-[3-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 443.48 g/mol, XLogP of 1.41, 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-fluoro-4-[2-(pyridine-4-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 89217994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).