5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C114H118N26O14 — CID 161145742

About 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 161145742) has the molecular formula C114H118N26O14 and a molecular weight of 2076.37 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 161145742
• Molecular Formula: C114H118N26O14
• Molecular Weight: 2076.37 g/mol
• Exact Mass: 2074.93
• IUPAC Name: 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCCCNc3ccccn3)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCOCc3ccccn3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCCCNc3ccccn3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCOCc3ccccn3)cc21
• InChI: InChI=1S/2C29H31N7O3.2C28H28N6O4/c2*1-36-23-17-21(11-5-7-15-30-25-12-6-8-16-31-25)13-14-24(23)39-19-22(29(36)38)32-28(37)27-33-26(34-35-27)18-20-9-3-2-4-10-20;2*1-34-23-15-20(12-14-37-17-21-9-5-6-13-29-21)10-11-24(23)38-18-22(28(34)36)30-27(35)26-31-25(32-33-26)16-19-7-3-2-4-8-19/h2*2-4,6,8-10,12-14,16-17,22H,5,7,11,15,18-19H2,1H3,(H,30,31)(H,32,37)(H,33,34,35);2*2-11,13,15,22H,12,14,16-18H2,1H3,(H,30,35)(H,31,32,33)/t22-;;22-;/m1.1./s1
• InChIKey: UOAGBWWSJYLFLJ-GIUJIFPESA-N
• XLogP: 12.17
• TPSA: 494.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2076.37
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 161145742) is 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCCCNc3ccccn3)cc21.CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCOCc3ccccn3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCCCNc3ccccn3)cc21.CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCOCc3ccccn3)cc21.

What is the InChIKey of 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is UOAGBWWSJYLFLJ-GIUJIFPESA-N. The full InChI is InChI=1S/2C29H31N7O3.2C28H28N6O4/c2*1-36-23-17-21(11-5-7-15-30-25-12-6-8-16-31-25)13-14-24(23)39-19-22(29(36)38)32-28(37)27-33-26(34-35-27)18-20-9-3-2-4-10-20;2*1-34-23-15-20(12-14-37-17-21-9-5-6-13-29-21)10-11-24(23)38-18-22(28(34)36)30-27(35)26-31-25(32-33-26)16-19-7-3-2-4-8-19/h2*2-4,6,8-10,12-14,16-17,22H,5,7,11,15,18-19H2,1H3,(H,30,31)(H,32,37)(H,33,34,35);2*2-11,13,15,22H,12,14,16-18H2,1H3,(H,30,35)(H,31,32,33)/t22-;;22-;/m1.1./s1.

What are the key properties of 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 2076.37 g/mol, XLogP of 12.17, 38 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[4-(pyridin-2-ylamino)butyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[5-methyl-4-oxo-7-[2-(pyridin-2-ylmethoxy)ethyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 161145742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).