5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide

C25H23N5O5 — CID 170651048

About 5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide

5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 170651048) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is 5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 170651048
• Molecular Formula: C25H23N5O5
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.17
• IUPAC Name: 5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](n2nc(C(N)=O)nc2Cc2ccccc2)COc2cc(C#CC3(O)COC3)ccc21
• InChI: InChI=1S/C25H23N5O5/c1-29-18-8-7-17(9-10-25(33)14-34-15-25)11-20(18)35-13-19(24(29)32)30-21(27-23(28-30)22(26)31)12-16-5-3-2-4-6-16/h2-8,11,19,33H,12-15H2,1H3,(H2,26,31)/t19-/m0/s1
• InChIKey: ZWHSSAJTENZFQU-IBGZPJMESA-N
• XLogP: 0.68
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 170651048) is 5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](n2nc(C(N)=O)nc2Cc2ccccc2)COc2cc(C#CC3(O)COC3)ccc21.

What is the InChIKey of 5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The InChIKey is ZWHSSAJTENZFQU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23N5O5/c1-29-18-8-7-17(9-10-25(33)14-34-15-25)11-20(18)35-13-19(24(29)32)30-21(27-23(28-30)22(26)31)12-16-5-3-2-4-6-16/h2-8,11,19,33H,12-15H2,1H3,(H2,26,31)/t19-/m0/s1.

What are the key properties of 5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 473.49 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-1-[(3S)-8-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 170651048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).