5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide

C25H26N6O3 — CID 158768647

About 5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 158768647) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 158768647
• Molecular Formula: C25H26N6O3
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.21
• IUPAC Name: 5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccc(C#CC(C)(C)O)nc21
• InChI: InChI=1S/C25H26N6O3/c1-25(2,34)14-13-18-11-9-17-10-12-19(24(33)31(3)22(17)26-18)27-23(32)21-28-20(29-30-21)15-16-7-5-4-6-8-16/h4-9,11,19,34H,10,12,15H2,1-3H3,(H,27,32)(H,28,29,30)/t19-/m0/s1
• InChIKey: JUXBKRVEYISXFK-IBGZPJMESA-N
• XLogP: 1.62
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
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-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide (CID 158768647) is 5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)CCc2ccc(C#CC(C)(C)O)nc21.

What is the InChIKey of 5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is JUXBKRVEYISXFK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N6O3/c1-25(2,34)14-13-18-11-9-17-10-12-19(24(33)31(3)22(17)26-18)27-23(32)21-28-20(29-30-21)15-16-7-5-4-6-8-16/h4-9,11,19,34H,10,12,15H2,1-3H3,(H,27,32)(H,28,29,30)/t19-/m0/s1.

What are the key properties of 5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(7S)-2-(3-hydroxy-3-methylbut-1-ynyl)-9-methyl-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 158768647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).