2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone

C21H25N7O2 — CID 131925736

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)CN3CCOc4ccccc4C3)CC2)n2ncnc2n1
InChIInChI=1S/C21H25N7O2/c1-16-12-19(28-21(24-16)22-15-23-28)26-6-8-27(9-7-26)20(29)14-25-10-11-30-18-5-3-2-4-17(18)13-25/h2-5,12,15H,6-11,13-14H2,1H3
InChIKeyQUUGNUHYYVMGLC-UHFFFAOYSA-N
MW407.48 g/mol
LogP0.98
Rot. Bonds3

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (PubChem CID 131925736) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
PubChem CID131925736
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)CN3CCOc4ccccc4C3)CC2)n2ncnc2n1
InChIInChI=1S/C21H25N7O2/c1-16-12-19(28-21(24-16)22-15-23-28)26-6-8-27(9-7-26)20(29)14-25-10-11-30-18-5-3-2-4-17(18)13-25/h2-5,12,15H,6-11,13-14H2,1H3
InChIKeyQUUGNUHYYVMGLC-UHFFFAOYSA-N
XLogP0.98
TPSA79.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone (CID 131925736) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is Cc1cc(N2CCN(C(=O)CN3CCOc4ccccc4C3)CC2)n2ncnc2n1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
The InChIKey is QUUGNUHYYVMGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-16-12-19(28-21(24-16)22-15-23-28)26-6-8-27(9-7-26)20(29)14-25-10-11-30-18-5-3-2-4-17(18)13-25/h2-5,12,15H,6-11,13-14H2,1H3.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone has a molecular weight of 407.48 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 131925736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).