5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C₁₉H₁₈N₆O₃ — CID 130298923

About 5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 130298923) has the molecular formula C₁₉H₁₈N₆O₃ and a molecular weight of 378.39 g/mol. Its IUPAC name is 5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 130298923
• Molecular Formula: C₁₉H₁₈N₆O₃
• Molecular Weight: 378.39 g/mol
• Exact Mass: 378.14
• IUPAC Name: 5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: C[C@H]1Oc2cccnc2NC(=O)[C@H]1NC(=O)c1n[nH]c(Cc2ccccc2)n1
• InChI: InChI=1S/C19H18N6O3/c1-11-15(18(26)23-16-13(28-11)8-5-9-20-16)22-19(27)17-21-14(24-25-17)10-12-6-3-2-4-7-12/h2-9,11,15H,10H2,1H3,(H,22,27)(H,20,23,26)(H,21,24,25)/t11-,15+/m1/s1
• InChIKey: SXFZELIKWRFOIG-ABAIWWIYSA-N
• XLogP: 1.31
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.39
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 130298923) is 5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is C[C@H]1Oc2cccnc2NC(=O)[C@H]1NC(=O)c1n[nH]c(Cc2ccccc2)n1.

What is the InChIKey of 5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is SXFZELIKWRFOIG-ABAIWWIYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-11-15(18(26)23-16-13(28-11)8-5-9-20-16)22-19(27)17-21-14(24-25-17)10-12-6-3-2-4-7-12/h2-9,11,15H,10H2,1H3,(H,22,27)(H,20,23,26)(H,21,24,25)/t11-,15+/m1/s1.

What are the key properties of 5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(2R,3S)-2-methyl-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130298923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130298923 — identifiers, structure, computed properties (public domain)

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