4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid

C27H26N4O5 — CID 155458708

About 4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid

4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid (PubChem CID 155458708) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid.

Molecular Properties

• Compound Name: 4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid
• PubChem CID: 155458708
• Molecular Formula: C27H26N4O5
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.19
• IUPAC Name: 4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid
• SMILES: CN1C(=O)C(NC(=O)c2ccn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)C(=O)O)cc21
• InChI: InChI=1S/C27H26N4O5/c1-27(2,26(34)35)13-11-18-9-10-23-22(15-18)30(3)25(33)21(17-36-23)28-24(32)20-12-14-31(29-20)16-19-7-5-4-6-8-19/h4-10,12,14-15,21H,16-17H2,1-3H3,(H,28,32)(H,34,35)
• InChIKey: JLDUEENTFVGOBT-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid?

The IUPAC name of 4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid (CID 155458708) is 4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid.

What is the SMILES notation for 4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid?

The canonical SMILES for 4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid is CN1C(=O)C(NC(=O)c2ccn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)C(=O)O)cc21.

What is the InChIKey of 4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid?

The InChIKey is JLDUEENTFVGOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-27(2,26(34)35)13-11-18-9-10-23-22(15-18)30(3)25(33)21(17-36-23)28-24(32)20-12-14-31(29-20)16-19-7-5-4-6-8-19/h4-10,12,14-15,21H,16-17H2,1-3H3,(H,28,32)(H,34,35).

What are the key properties of 4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid?

4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid has a molecular weight of 486.53 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1-benzylpyrazole-3-carbonyl)amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]-2,2-dimethylbut-3-ynoic acid is sourced from PubChem (CID 155458708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).