N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H32FN7O4 — CID 24757770

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

N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 24757770) has the molecular formula C22H32FN7O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 24757770
• Molecular Formula: C22H32FN7O4
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.25
• IUPAC Name: N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)N4CCCNCC4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C22H32FN7O4/c1-16(31)25-14-18-15-29(22(33)34-18)17-3-4-20(19(23)13-17)27-10-7-26-30(12-11-27)21(32)28-8-2-5-24-6-9-28/h3-4,13,18,24,26H,2,5-12,14-15H2,1H3,(H,25,31)/t18-/m0/s1
• InChIKey: IZPBSXZFUNRIKT-SFHVURJKSA-N
• XLogP: 0.33
• TPSA: 109.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	3
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-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 24757770) is N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

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

The canonical SMILES for N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)N4CCCNCC4)CC3)c(F)c2)C(=O)O1.

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

The InChIKey is IZPBSXZFUNRIKT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32FN7O4/c1-16(31)25-14-18-15-29(22(33)34-18)17-3-4-20(19(23)13-17)27-10-7-26-30(12-11-27)21(32)28-8-2-5-24-6-9-28/h3-4,13,18,24,26H,2,5-12,14-15H2,1H3,(H,25,31)/t18-/m0/s1.

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

N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 477.54 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[1-(1,4-diazepane-1-carbonyl)-1,2,5-triazepan-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 24757770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).