N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide

C22H23N3O4 — CID 22403836

About N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 22403836) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 22403836
• Molecular Formula: C22H23N3O4
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.17
• IUPAC Name: N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: C=CCNc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O
• InChI: InChI=1S/C22H23N3O4/c1-3-12-23-20-10-6-17(7-11-21(20)27)16-4-8-18(9-5-16)25-14-19(29-22(25)28)13-24-15(2)26/h3-11,19H,1,12-14H2,2H3,(H,23,27)(H,24,26)
• InChIKey: PJHKRWSGGZHJAJ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide (CID 22403836) is N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide is C=CCNc1ccc(-c2ccc(N3CC(CNC(C)=O)OC3=O)cc2)ccc1=O.

What is the InChIKey of N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is PJHKRWSGGZHJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-12-23-20-10-6-17(7-11-21(20)27)16-4-8-18(9-5-16)25-14-19(29-22(25)28)13-24-15(2)26/h3-11,19H,1,12-14H2,2H3,(H,23,27)(H,24,26).

What are the key properties of N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 393.44 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-oxo-3-[4-[5-oxo-4-(prop-2-enylamino)cyclohepta-1,3,6-trien-1-yl]phenyl]-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 22403836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).