5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C24H21N5O3 — CID 146226096

IUPAC5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESC=C(C)C#Cc1ccc2c(c1)NC(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
InChIInChI=1S/C24H21N5O3/c1-15(2)8-9-17-10-11-20-18(12-17)25-23(30)19(14-32-20)26-24(31)22-27-21(28-29-22)13-16-6-4-3-5-7-16/h3-7,10-12,19H,1,13-14H2,2H3,(H,25,30)(H,26,31)(H,27,28,29)
InChIKeyAZYKXMRRNCAORK-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.45
Rot. Bonds4

About 5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 146226096) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID146226096
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESC=C(C)C#Cc1ccc2c(c1)NC(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
InChIInChI=1S/C24H21N5O3/c1-15(2)8-9-17-10-11-20-18(12-17)25-23(30)19(14-32-20)26-24(31)22-27-21(28-29-22)13-16-6-4-3-5-7-16/h3-7,10-12,19H,1,13-14H2,2H3,(H,25,30)(H,26,31)(H,27,28,29)
InChIKeyAZYKXMRRNCAORK-UHFFFAOYSA-N
XLogP2.45
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 146226096) is 5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is C=C(C)C#Cc1ccc2c(c1)NC(=O)C(NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.
What is the InChIKey of 5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is AZYKXMRRNCAORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-15(2)8-9-17-10-11-20-18(12-17)25-23(30)19(14-32-20)26-24(31)22-27-21(28-29-22)13-16-6-4-3-5-7-16/h3-7,10-12,19H,1,13-14H2,2H3,(H,25,30)(H,26,31)(H,27,28,29).
What are the key properties of 5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[7-(3-methylbut-3-en-1-ynyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146226096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).