N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide

C25H26FN3O5 — CID 176882714

About N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide

N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide (PubChem CID 176882714) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide.

Molecular Properties

• Compound Name: N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide
• PubChem CID: 176882714
• Molecular Formula: C25H26FN3O5
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.19
• IUPAC Name: N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)C(=O)NCCc2cccc(F)c2)COc2ccc(C#CC(C)(C)O)cc21
• InChI: InChI=1S/C25H26FN3O5/c1-25(2,33)11-9-17-7-8-21-20(14-17)29(3)24(32)19(15-34-21)28-23(31)22(30)27-12-10-16-5-4-6-18(26)13-16/h4-8,13-14,19,33H,10,12,15H2,1-3H3,(H,27,30)(H,28,31)/t19-/m0/s1
• InChIKey: MBNMDGCNKRFALN-IBGZPJMESA-N
• XLogP: 1.15
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide?

The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide (CID 176882714) is N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide.

What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide?

The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide is CN1C(=O)[C@@H](NC(=O)C(=O)NCCc2cccc(F)c2)COc2ccc(C#CC(C)(C)O)cc21.

What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide?

The InChIKey is MBNMDGCNKRFALN-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-25(2,33)11-9-17-7-8-21-20(14-17)29(3)24(32)19(15-34-21)28-23(31)22(30)27-12-10-16-5-4-6-18(26)13-16/h4-8,13-14,19,33H,10,12,15H2,1-3H3,(H,27,30)(H,28,31)/t19-/m0/s1.

What are the key properties of N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide?

N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide has a molecular weight of 467.50 g/mol, XLogP of 1.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-fluorophenyl)ethyl]-N'-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]oxamide is sourced from PubChem (CID 176882714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).