5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide

C21H18N6O3 — CID 162696657

IUPAC5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CCc2ccccc2-n2c1noc2=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H18N6O3/c28-20(18-23-17(24-25-18)12-13-6-2-1-3-7-13)22-15-11-10-14-8-4-5-9-16(14)27-19(15)26-30-21(27)29/h1-9,15H,10-12H2,(H,22,28)(H,23,24,25)
InChIKeyBNQBLHBBVSCXJZ-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.95
Rot. Bonds4

About 5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide (PubChem CID 162696657) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide
PubChem CID162696657
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CCc2ccccc2-n2c1noc2=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H18N6O3/c28-20(18-23-17(24-25-18)12-13-6-2-1-3-7-13)22-15-11-10-14-8-4-5-9-16(14)27-19(15)26-30-21(27)29/h1-9,15H,10-12H2,(H,22,28)(H,23,24,25)
InChIKeyBNQBLHBBVSCXJZ-UHFFFAOYSA-N
XLogP1.95
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide (CID 162696657) is 5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide is O=C(NC1CCc2ccccc2-n2c1noc2=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is BNQBLHBBVSCXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c28-20(18-23-17(24-25-18)12-13-6-2-1-3-7-13)22-15-11-10-14-8-4-5-9-16(14)27-19(15)26-30-21(27)29/h1-9,15H,10-12H2,(H,22,28)(H,23,24,25).
What are the key properties of 5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-(1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl)-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162696657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).