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

C27H27FN4O4 — CID 165120994

About 4-[(6-fluoro-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-fluoro-2-pyridinyl)methyl]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 165120994) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is 4-[(6-fluoro-2-pyridinyl)methyl]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-[(6-fluoro-2-pyridinyl)methyl]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
• PubChem CID: 165120994
• Molecular Formula: C27H27FN4O4
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.20
• IUPAC Name: 4-[(6-fluoro-2-pyridinyl)methyl]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(Cc2cccc(F)n2)ccn1
• InChI: InChI=1S/C15H17NO3.C12H10FN3O/c1-15(2,18)8-6-11-4-5-13-12(10-11)16(3)14(17)7-9-19-13;13-11-3-1-2-9(16-11)6-8-4-5-15-10(7-8)12(14)17/h4-5,10,18H,7,9H2,1-3H3;1-5,7H,6H2,(H2,14,17)
• InChIKey: GBGBRBQQYRHTEK-UHFFFAOYSA-N
• XLogP: 2.86
• 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	490.54
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(6-fluoro-2-pyridinyl)methyl]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-[(6-fluoro-2-pyridinyl)methyl]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 165120994) is 4-[(6-fluoro-2-pyridinyl)methyl]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-[(6-fluoro-2-pyridinyl)methyl]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-[(6-fluoro-2-pyridinyl)methyl]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(Cc2cccc(F)n2)ccn1.

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

The InChIKey is GBGBRBQQYRHTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3.C12H10FN3O/c1-15(2,18)8-6-11-4-5-13-12(10-11)16(3)14(17)7-9-19-13;13-11-3-1-2-9(16-11)6-8-4-5-15-10(7-8)12(14)17/h4-5,10,18H,7,9H2,1-3H3;1-5,7H,6H2,(H2,14,17).

What are the key properties of 4-[(6-fluoro-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-fluoro-2-pyridinyl)methyl]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 490.54 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-fluoro-2-pyridinyl)methyl]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 165120994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).