5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C21H17N7O3 — CID 166754759

IUPAC5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1COc2ccc3cnncc3c2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H17N7O3/c29-20-15(11-31-16-7-6-13-9-22-23-10-14(13)18(16)26-20)24-21(30)19-25-17(27-28-19)8-12-4-2-1-3-5-12/h1-7,9-10,15H,8,11H2,(H,24,30)(H,26,29)(H,25,27,28)/t15-/m0/s1
InChIKeyZSQYWPOSTOCXTD-HNNXBMFYSA-N
MW415.41 g/mol
LogP1.47
Rot. Bonds4

About 5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 166754759) has the molecular formula C21H17N7O3 and a molecular weight of 415.41 g/mol. Its IUPAC name is 5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID166754759
Molecular FormulaC21H17N7O3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC Name5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1COc2ccc3cnncc3c2NC1=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C21H17N7O3/c29-20-15(11-31-16-7-6-13-9-22-23-10-14(13)18(16)26-20)24-21(30)19-25-17(27-28-19)8-12-4-2-1-3-5-12/h1-7,9-10,15H,8,11H2,(H,24,30)(H,26,29)(H,25,27,28)/t15-/m0/s1
InChIKeyZSQYWPOSTOCXTD-HNNXBMFYSA-N
XLogP1.47
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
5-benzyl-N-[(3S)-7-[3-[4-[3-[(3S)-3-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl]prop-2-ynyl]piperazin-1-yl]prop-1-ynyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 172636769
5-benzyl-N-[(4R)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
CID 138548756
5-benzyl-N-(6,8-dimethyl-2-oxo-1,3,4,5-tetrahydrothieno[3,4-b]azepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 129290419
5-benzyl-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 90345427
5-benzyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 90345429
5-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide;methoxycyclopentane
CID 122456186
N-[(3R)-6-fluoro-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(5-methylthiophen-2-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 139444380
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-benzyl-N-[(3S)-7-(4-hydroxybutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146225850
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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 166754759) is 5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1COc2ccc3cnncc3c2NC1=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is ZSQYWPOSTOCXTD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17N7O3/c29-20-15(11-31-16-7-6-13-9-22-23-10-14(13)18(16)26-20)24-21(30)19-25-17(27-28-19)8-12-4-2-1-3-5-12/h1-7,9-10,15H,8,11H2,(H,24,30)(H,26,29)(H,25,27,28)/t15-/m0/s1.
What are the key properties of 5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 415.41 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3S)-2-oxo-3,4-dihydro-1H-pyridazino[4,5-g][1,5]benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 166754759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).