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

C16H21N5O2 — CID 135103472

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)NCCCn1ccnn1
InChIInChI=1S/C16H21N5O2/c22-16(17-6-3-8-21-9-7-18-19-21)13-20-10-11-23-15-5-2-1-4-14(15)12-20/h1-2,4-5,7,9H,3,6,8,10-13H2,(H,17,22)
InChIKeyJGTOZMXLOSWYHY-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.68
Rot. Bonds6

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

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide (PubChem CID 135103472) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide
PubChem CID135103472
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide
SMILESO=C(CN1CCOc2ccccc2C1)NCCCn1ccnn1
InChIInChI=1S/C16H21N5O2/c22-16(17-6-3-8-21-9-7-18-19-21)13-20-10-11-23-15-5-2-1-4-14(15)12-20/h1-2,4-5,7,9H,3,6,8,10-13H2,(H,17,22)
InChIKeyJGTOZMXLOSWYHY-UHFFFAOYSA-N
XLogP0.68
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
CID 131930231
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(1-methylpyrazol-3-yl)acetamide
CID 135112335
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]acetamide
CID 131947613
2-[2-oxo-2-[3-(triazol-1-yl)propylamino]ethyl]benzoic acid
CID 104601773
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 50966305
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 78903213
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butanehydrazide
CID 63585572
3-(benzenesulfonyl)-N-[3-(triazol-1-yl)propyl]propanamide
CID 91829405
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 60972282
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide
CID 131904014
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]acetamide
CID 90648940
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-methoxy-2-thiophen-2-ylethyl)acetamide
CID 131913405

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide (CID 135103472) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide is O=C(CN1CCOc2ccccc2C1)NCCCn1ccnn1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide?
The InChIKey is JGTOZMXLOSWYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c22-16(17-6-3-8-21-9-7-18-19-21)13-20-10-11-23-15-5-2-1-4-14(15)12-20/h1-2,4-5,7,9H,3,6,8,10-13H2,(H,17,22).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide has a molecular weight of 315.38 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(triazol-1-yl)propyl]acetamide is sourced from PubChem (CID 135103472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).