5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C24H23FN6O4 — CID 166773056

IUPAC5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3F)n2)COc2ccc(C#CC(C)(C)O)nc21
InChIInChI=1S/C24H23FN6O4/c1-24(2,34)11-10-15-8-9-18-21(26-15)31(3)23(33)17(13-35-18)27-22(32)20-28-19(29-30-20)12-14-6-4-5-7-16(14)25/h4-9,17,34H,12-13H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyJKVHTCJVTHWFFE-UHFFFAOYSA-N
MW478.48 g/mol
LogP1.21
Rot. Bonds4

About 5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 166773056) has the molecular formula C24H23FN6O4 and a molecular weight of 478.48 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID166773056
Molecular FormulaC24H23FN6O4
Molecular Weight478.48 g/mol
Exact Mass478.18
IUPAC Name5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3F)n2)COc2ccc(C#CC(C)(C)O)nc21
InChIInChI=1S/C24H23FN6O4/c1-24(2,34)11-10-15-8-9-18-21(26-15)31(3)23(33)17(13-35-18)27-22(32)20-28-19(29-30-20)12-14-6-4-5-7-16(14)25/h4-9,17,34H,12-13H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyJKVHTCJVTHWFFE-UHFFFAOYSA-N
XLogP1.21
TPSA133.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 166773056) is 5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3F)n2)COc2ccc(C#CC(C)(C)O)nc21.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is JKVHTCJVTHWFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O4/c1-24(2,34)11-10-15-8-9-18-21(26-15)31(3)23(33)17(13-35-18)27-22(32)20-28-19(29-30-20)12-14-6-4-5-7-16(14)25/h4-9,17,34H,12-13H2,1-3H3,(H,27,32)(H,28,29,30).
What are the key properties of 5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 478.48 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166773056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).