7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide

C28H30N4O4 — CID 156648561

About 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide

7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide (PubChem CID 156648561) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide
• PubChem CID: 156648561
• Molecular Formula: C28H30N4O4
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.23
• IUPAC Name: 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide
• SMILES: CN1C(=O)CCOc2ccc(C#CC(C)(C)O)cc21.Cc1cccc(Cc2ccnc(C(N)=O)c2)n1
• InChI: InChI=1S/C15H17NO3.C13H13N3O/c1-15(2,18)8-6-11-4-5-13-12(10-11)16(3)14(17)7-9-19-13;1-9-3-2-4-11(16-9)7-10-5-6-15-12(8-10)13(14)17/h4-5,10,18H,7,9H2,1-3H3;2-6,8H,7H2,1H3,(H2,14,17)
• InChIKey: UBSHVJRQYWXFEJ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 118.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
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 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide?

The IUPAC name of 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide (CID 156648561) is 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide.

What is the SMILES notation for 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide?

The canonical SMILES for 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide is CN1C(=O)CCOc2ccc(C#CC(C)(C)O)cc21.Cc1cccc(Cc2ccnc(C(N)=O)c2)n1.

What is the InChIKey of 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide?

The InChIKey is UBSHVJRQYWXFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3.C13H13N3O/c1-15(2,18)8-6-11-4-5-13-12(10-11)16(3)14(17)7-9-19-13;1-9-3-2-4-11(16-9)7-10-5-6-15-12(8-10)13(14)17/h4-5,10,18H,7,9H2,1-3H3;2-6,8H,7H2,1H3,(H2,14,17).

What are the key properties of 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide?

7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide has a molecular weight of 486.57 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 156648561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).