4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C27H24FN3O6 — CID 156648184

About 4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 156648184) has the molecular formula C27H24FN3O6 and a molecular weight of 505.50 g/mol. Its IUPAC name is 4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

• Compound Name: 4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
• PubChem CID: 156648184
• Molecular Formula: C27H24FN3O6
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.16
• IUPAC Name: 4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
• SMILES: CN1C(=O)CCOc2ccc(C#CC3(O)COC3)cc21.NC(=O)c1cc(Oc2cccc(F)c2)ccn1
• InChI: InChI=1S/C15H15NO4.C12H9FN2O2/c1-16-12-8-11(4-6-15(18)9-19-10-15)2-3-13(12)20-7-5-14(16)17;13-8-2-1-3-9(6-8)17-10-4-5-15-11(7-10)12(14)16/h2-3,8,18H,5,7,9-10H2,1H3;1-7H,(H2,14,16)
• InChIKey: ZUBDQSIMMWVFKD-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

The IUPAC name of 4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 156648184) is 4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

What is the SMILES notation for 4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

The canonical SMILES for 4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)CCOc2ccc(C#CC3(O)COC3)cc21.NC(=O)c1cc(Oc2cccc(F)c2)ccn1.

What is the InChIKey of 4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

The InChIKey is ZUBDQSIMMWVFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4.C12H9FN2O2/c1-16-12-8-11(4-6-15(18)9-19-10-15)2-3-13(12)20-7-5-14(16)17;13-8-2-1-3-9(6-8)17-10-4-5-15-11(7-10)12(14)16/h2-3,8,18H,5,7,9-10H2,1H3;1-7H,(H2,14,16).

What are the key properties of 4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?

4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 505.50 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluorophenoxy)pyridine-2-carboxamide;7-[2-(3-hydroxyoxetan-3-yl)ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 156648184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).