4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C121H102N28O14 — CID 163995510

About 4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 163995510) has the molecular formula C121H102N28O14 and a molecular weight of 2172.33 g/mol. Its IUPAC name is 4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• PubChem CID: 163995510
• Molecular Formula: C121H102N28O14
• Molecular Weight: 2172.33 g/mol
• Exact Mass: 2170.81
• IUPAC Name: 4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)ccn2)COc2ccc(C#Cc3cccnc3)cc21.CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#Cc3cccnc3)cc21.Cc1nc(C(=O)N[C@H]2CCc3ccc(C#Cc4ccncc4)cc3N(C)C2=O)n[nH]1.Cc1nc(C(=O)N[C@H]2COc3ccc(C#Cc4ccccn4)cc3N(C)C2=O)n[nH]1.Cc1nc(C(=O)N[C@H]2COc3ccc(C#Cc4cccnc4)cc3N(C)C2=O)n[nH]1
• InChI: InChI=1S/C30H24N4O3.C27H22N6O3.C22H20N6O2.2C21H18N6O3/c1-34-27-18-22(9-10-23-8-5-14-31-19-23)11-12-28(27)37-20-26(30(34)36)33-29(35)25-17-24(13-15-32-25)16-21-6-3-2-4-7-21;1-32-23-14-19(9-10-20-8-5-13-28-15-20)11-12-24(23)36-17-22(27(32)35)30-26(34)25-29-18-33(31-25)16-21-6-3-2-4-7-21;1-14-24-20(27-26-14)21(29)25-18-8-7-17-6-5-16(13-19(17)28(2)22(18)30)4-3-15-9-11-23-12-10-15;1-13-23-19(26-25-13)20(28)24-16-12-30-18-8-7-14(10-17(18)27(2)21(16)29)5-6-15-4-3-9-22-11-15;1-13-23-19(26-25-13)20(28)24-16-12-30-18-9-7-14(11-17(18)27(2)21(16)29)6-8-15-5-3-4-10-22-15/h2-8,11-15,17-19,26H,16,20H2,1H3,(H,33,35);2-8,11-15,18,22H,16-17H2,1H3,(H,30,34);5-6,9-13,18H,7-8H2,1-2H3,(H,25,29)(H,24,26,27);3-4,7-11,16H,12H2,1-2H3,(H,24,28)(H,23,25,26);3-5,7,9-11,16H,12H2,1-2H3,(H,24,28)(H,23,25,26)/t26-;22-;18-;2*16-/m00000/s1
• InChIKey: UEIFRPJLCHAACX-LDJWXOQDSA-N
• XLogP: 9.63
• TPSA: 516.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2172.33
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 163995510) is 4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)ccn2)COc2ccc(C#Cc3cccnc3)cc21.CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)COc2ccc(C#Cc3cccnc3)cc21.Cc1nc(C(=O)N[C@H]2CCc3ccc(C#Cc4ccncc4)cc3N(C)C2=O)n[nH]1.Cc1nc(C(=O)N[C@H]2COc3ccc(C#Cc4ccccn4)cc3N(C)C2=O)n[nH]1.Cc1nc(C(=O)N[C@H]2COc3ccc(C#Cc4cccnc4)cc3N(C)C2=O)n[nH]1.

What is the InChIKey of 4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

The InChIKey is UEIFRPJLCHAACX-LDJWXOQDSA-N. The full InChI is InChI=1S/C30H24N4O3.C27H22N6O3.C22H20N6O2.2C21H18N6O3/c1-34-27-18-22(9-10-23-8-5-14-31-19-23)11-12-28(27)37-20-26(30(34)36)33-29(35)25-17-24(13-15-32-25)16-21-6-3-2-4-7-21;1-32-23-14-19(9-10-20-8-5-13-28-15-20)11-12-24(23)36-17-22(27(32)35)30-26(34)25-29-18-33(31-25)16-21-6-3-2-4-7-21;1-14-24-20(27-26-14)21(29)25-18-8-7-17-6-5-16(13-19(17)28(2)22(18)30)4-3-15-9-11-23-12-10-15;1-13-23-19(26-25-13)20(28)24-16-12-30-18-8-7-14(10-17(18)27(2)21(16)29)5-6-15-4-3-9-22-11-15;1-13-23-19(26-25-13)20(28)24-16-12-30-18-9-7-14(11-17(18)27(2)21(16)29)6-8-15-5-3-4-10-22-15/h2-8,11-15,17-19,26H,16,20H2,1H3,(H,33,35);2-8,11-15,18,22H,16-17H2,1H3,(H,30,34);5-6,9-13,18H,7-8H2,1-2H3,(H,25,29)(H,24,26,27);3-4,7-11,16H,12H2,1-2H3,(H,24,28)(H,23,25,26);3-5,7,9-11,16H,12H2,1-2H3,(H,24,28)(H,23,25,26)/t26-;22-;18-;2*16-/m00000/s1.

What are the key properties of 4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?

4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 2172.33 g/mol, XLogP of 9.63, 14 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide;1-benzyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-1-methyl-2-oxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-2-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide;5-methyl-N-[(3S)-5-methyl-4-oxo-7-(2-pyridin-3-ylethynyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 163995510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).