5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C24H22N8O3 — CID 162696714

IUPAC5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-n1nnnc1[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
InChIInChI=1S/C24H22N8O3/c1-24(2,34)11-10-16-8-9-19-18(12-16)32-22(29-30-31-32)17(14-35-19)25-23(33)21-26-20(27-28-21)13-15-6-4-3-5-7-15/h3-9,12,17,34H,13-14H2,1-2H3,(H,25,33)(H,26,27,28)/t17-/m0/s1
InChIKeyRDVPKYBPIURRGM-KRWDZBQOSA-N
MW470.49 g/mol
LogP1.36
Rot. Bonds4

About 5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 162696714) has the molecular formula C24H22N8O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID162696714
Molecular FormulaC24H22N8O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-n1nnnc1[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2
InChIInChI=1S/C24H22N8O3/c1-24(2,34)11-10-16-8-9-19-18(12-16)32-22(29-30-31-32)17(14-35-19)25-23(33)21-26-20(27-28-21)13-15-6-4-3-5-7-15/h3-9,12,17,34H,13-14H2,1-2H3,(H,25,33)(H,26,27,28)/t17-/m0/s1
InChIKeyRDVPKYBPIURRGM-KRWDZBQOSA-N
XLogP1.36
TPSA143.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 162696714) is 5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is CC(C)(O)C#Cc1ccc2c(c1)-n1nnnc1[C@@H](NC(=O)c1n[nH]c(Cc3ccccc3)n1)CO2.
What is the InChIKey of 5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is RDVPKYBPIURRGM-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22N8O3/c1-24(2,34)11-10-16-8-9-19-18(12-16)32-22(29-30-31-32)17(14-35-19)25-23(33)21-26-20(27-28-21)13-15-6-4-3-5-7-15/h3-9,12,17,34H,13-14H2,1-2H3,(H,25,33)(H,26,27,28)/t17-/m0/s1.
What are the key properties of 5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 470.49 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(4R)-9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydrotetrazolo[5,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162696714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).