1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide

C₂₀H₁₇N₇O₃ — CID 130299350

About 1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 130299350) has the molecular formula C₂₀H₁₇N₇O₃ and a molecular weight of 403.40 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
• PubChem CID: 130299350
• Molecular Formula: C₂₀H₁₇N₇O₃
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.14
• IUPAC Name: 1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3cccc(C#N)c3)n2)COc2cccnc21
• InChI: InChI=1S/C20H17N7O3/c1-26-18-16(6-3-7-22-18)30-11-15(20(26)29)24-19(28)17-23-12-27(25-17)10-14-5-2-4-13(8-14)9-21/h2-8,12,15H,10-11H2,1H3,(H,24,28)/t15-/m0/s1
• InChIKey: LHMFUJNKOXPIDT-HNNXBMFYSA-N
• XLogP: 0.75
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The IUPAC name of 1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 130299350) is 1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3cccc(C#N)c3)n2)COc2cccnc21.

What is the InChIKey of 1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

The InChIKey is LHMFUJNKOXPIDT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17N7O3/c1-26-18-16(6-3-7-22-18)30-11-15(20(26)29)24-19(28)17-23-12-27(25-17)10-14-5-2-4-13(8-14)9-21/h2-8,12,15H,10-11H2,1H3,(H,24,28)/t15-/m0/s1.

What are the key properties of 1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide?

1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 130299350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130299350 — identifiers, structure, computed properties (public domain)

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