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

C26H25FN4O5 — CID 165121128

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

4-[(2-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 165121128) has the molecular formula C26H25FN4O5 and a molecular weight of 492.51 g/mol. Its IUPAC name is 4-[(2-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

• Compound Name: 4-[(2-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
• PubChem CID: 165121128
• Molecular Formula: C26H25FN4O5
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.18
• IUPAC Name: 4-[(2-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
• SMILES: CN1C(=O)CCOc2ccc(C#CC(C)(C)O)cc21.NC(=O)c1cc(Oc2cccnc2F)ccn1
• InChI: InChI=1S/C15H17NO3.C11H8FN3O2/c1-15(2,18)8-6-11-4-5-13-12(10-11)16(3)14(17)7-9-19-13;12-10-9(2-1-4-15-10)17-7-3-5-14-8(6-7)11(13)16/h4-5,10,18H,7,9H2,1-3H3;1-6H,(H2,13,16)
• InChIKey: IBJXETUJQHYHED-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(2-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 165121128) is 4-[(2-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

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

The canonical SMILES for 4-[(2-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)CCOc2ccc(C#CC(C)(C)O)cc21.NC(=O)c1cc(Oc2cccnc2F)ccn1.

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

The InChIKey is IBJXETUJQHYHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3.C11H8FN3O2/c1-15(2,18)8-6-11-4-5-13-12(10-11)16(3)14(17)7-9-19-13;12-10-9(2-1-4-15-10)17-7-3-5-14-8(6-7)11(13)16/h4-5,10,18H,7,9H2,1-3H3;1-6H,(H2,13,16).

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

4-[(2-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 492.51 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-fluoro-3-pyridinyl)oxy]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 165121128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).