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

C24H23FN6O3 — CID 166786235

IUPAC5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)C#Cc1ccc2c(n1)N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3F)n1)CO2
InChIInChI=1S/C24H23FN6O3/c1-14(2)8-9-16-10-11-19-22(26-16)31(3)24(33)18(13-34-19)27-23(32)21-28-20(29-30-21)12-15-6-4-5-7-17(15)25/h4-7,10-11,14,18H,12-13H2,1-3H3,(H,27,32)(H,28,29,30)/t18-/m0/s1
InChIKeyQJORGZQDEHGDTB-SFHVURJKSA-N
MW462.49 g/mol
LogP2.09
Rot. Bonds4

About 5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-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-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 166786235) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-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-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID166786235
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)C#Cc1ccc2c(n1)N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3F)n1)CO2
InChIInChI=1S/C24H23FN6O3/c1-14(2)8-9-16-10-11-19-22(26-16)31(3)24(33)18(13-34-19)27-23(32)21-28-20(29-30-21)12-15-6-4-5-7-17(15)25/h4-7,10-11,14,18H,12-13H2,1-3H3,(H,27,32)(H,28,29,30)/t18-/m0/s1
InChIKeyQJORGZQDEHGDTB-SFHVURJKSA-N
XLogP2.09
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane
CID 160817541
5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226038
5-benzyl-N-[(3S)-5-methyl-7-[3-(methylamino)prop-1-ynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166874254
5-[(3-cyano-5-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130299295
5-benzyl-N-[(3R)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226073
5-benzyl-N-[(3R)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 153276717
5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 118557479
5-benzyl-N-[(3S)-7-(3-hydroxypropyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146225875
5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 158770058
5-[[3-fluoro-5-(methyliminomethyl)phenyl]methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 155175347
5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 155678118

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-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-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 166786235) is 5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-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-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-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-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CC(C)C#Cc1ccc2c(n1)N(C)C(=O)[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3F)n1)CO2.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is QJORGZQDEHGDTB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-14(2)8-9-16-10-11-19-22(26-16)31(3)24(33)18(13-34-19)27-23(32)21-28-20(29-30-21)12-15-6-4-5-7-17(15)25/h4-7,10-11,14,18H,12-13H2,1-3H3,(H,27,32)(H,28,29,30)/t18-/m0/s1.
What are the key properties of 5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-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-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-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 462.49 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-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 166786235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).