2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

C21H23N5O2 — CID 126463862

IUPAC2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
SMILESCC1CN(CC(=O)NCc2nc(-c3ccccc3)n[nH]2)Cc2ccccc2O1
InChIInChI=1S/C21H23N5O2/c1-15-12-26(13-17-9-5-6-10-18(17)28-15)14-20(27)22-11-19-23-21(25-24-19)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyKUUSIYHLTZBFGZ-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.37
Rot. Bonds5

About 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide (PubChem CID 126463862) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
PubChem CID126463862
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
SMILESCC1CN(CC(=O)NCc2nc(-c3ccccc3)n[nH]2)Cc2ccccc2O1
InChIInChI=1S/C21H23N5O2/c1-15-12-26(13-17-9-5-6-10-18(17)28-15)14-20(27)22-11-19-23-21(25-24-19)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyKUUSIYHLTZBFGZ-UHFFFAOYSA-N
XLogP2.37
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 26349733
N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 42397929
N-[[1-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 42360133
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)acetamide
CID 45233738
2-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(2S)-2-morpholin-4-yl-2-pyridin-3-ylethyl]acetamide
CID 28668134
3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 125160643
N-[(1-benzylpyrazol-4-yl)methyl]-2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 26317007
N-(1,2-oxazol-3-ylmethyl)-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetamide
CID 45226832
1-[2-(dimethylamino)ethyl]-3-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]urea
CID 146075662
N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-pyridin-2-ylacetamide
CID 77083716
(3S)-3-cyano-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-1-carboxamide
CID 126434903
methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 90651139

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
The IUPAC name of 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide (CID 126463862) is 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide is CC1CN(CC(=O)NCc2nc(-c3ccccc3)n[nH]2)Cc2ccccc2O1.
What is the InChIKey of 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
The InChIKey is KUUSIYHLTZBFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-15-12-26(13-17-9-5-6-10-18(17)28-15)14-20(27)22-11-19-23-21(25-24-19)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,22,27)(H,23,24,25).
What are the key properties of 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide?
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide has a molecular weight of 377.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide is sourced from PubChem (CID 126463862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).