5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C28H21N7O2 — CID 162696732

IUPAC5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1COc2ccc(C#Cc3ccccn3)cc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C28H21N7O2/c36-28(26-32-25(33-34-26)17-19-6-2-1-3-7-19)31-22-18-37-24-12-10-20(9-11-21-8-4-5-13-29-21)16-23(24)35-15-14-30-27(22)35/h1-8,10,12-16,22H,17-18H2,(H,31,36)(H,32,33,34)/t22-/m0/s1
InChIKeyQXEIDKUUEBHFAD-QFIPXVFZSA-N
MW487.52 g/mol
LogP3.24
Rot. Bonds4

About 5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 162696732) has the molecular formula C28H21N7O2 and a molecular weight of 487.52 g/mol. Its IUPAC name is 5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID162696732
Molecular FormulaC28H21N7O2
Molecular Weight487.52 g/mol
Exact Mass487.18
IUPAC Name5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1COc2ccc(C#Cc3ccccn3)cc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C28H21N7O2/c36-28(26-32-25(33-34-26)17-19-6-2-1-3-7-19)31-22-18-37-24-12-10-20(9-11-21-8-4-5-13-29-21)16-23(24)35-15-14-30-27(22)35/h1-8,10,12-16,22H,17-18H2,(H,31,36)(H,32,33,34)/t22-/m0/s1
InChIKeyQXEIDKUUEBHFAD-QFIPXVFZSA-N
XLogP3.24
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 162696732) is 5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1COc2ccc(C#Cc3ccccn3)cc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is QXEIDKUUEBHFAD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H21N7O2/c36-28(26-32-25(33-34-26)17-19-6-2-1-3-7-19)31-22-18-37-24-12-10-20(9-11-21-8-4-5-13-29-21)16-23(24)35-15-14-30-27(22)35/h1-8,10,12-16,22H,17-18H2,(H,31,36)(H,32,33,34)/t22-/m0/s1.
What are the key properties of 5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 487.52 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(4R)-9-(2-pyridin-2-ylethynyl)-4,5-dihydroimidazo[2,1-d][1,5]benzoxazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162696732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).