5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide

C25H24N4O4 — CID 163516524

About 5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide

5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide (PubChem CID 163516524) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide
• PubChem CID: 163516524
• Molecular Formula: C25H24N4O4
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.18
• IUPAC Name: 5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide
• SMILES: COCC#Cc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)C1=NN=C(Cc3ccccc3)C1)CO2
• InChI: InChI=1S/C25H24N4O4/c1-29-22-14-18(9-6-12-32-2)10-11-23(22)33-16-21(25(29)31)26-24(30)20-15-19(27-28-20)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,14,21H,12-13,15-16H2,1-2H3,(H,26,30)/t21-/m0/s1
• InChIKey: KTLLFHZYLMMNLD-NRFANRHFSA-N
• XLogP: 1.97
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
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 5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide (CID 163516524) is 5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide is COCC#Cc1ccc2c(c1)N(C)C(=O)[C@@H](NC(=O)C1=NN=C(Cc3ccccc3)C1)CO2.

What is the InChIKey of 5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide?

The InChIKey is KTLLFHZYLMMNLD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-29-22-14-18(9-6-12-32-2)10-11-23(22)33-16-21(25(29)31)26-24(30)20-15-19(27-28-20)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,14,21H,12-13,15-16H2,1-2H3,(H,26,30)/t21-/m0/s1.

What are the key properties of 5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide?

5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(3S)-7-(3-methoxyprop-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 163516524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).