2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

C17H22FN5O2 — CID 126797803

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCc1nnc(CN(C)CC(=O)N2CCOc3cccc(F)c3C2)n1C
InChIInChI=1S/C17H22FN5O2/c1-12-19-20-16(22(12)3)10-21(2)11-17(24)23-7-8-25-15-6-4-5-14(18)13(15)9-23/h4-6H,7-11H2,1-3H3
InChIKeyMAJMAZXUKLVABN-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.12
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 126797803) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID126797803
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESCc1nnc(CN(C)CC(=O)N2CCOc3cccc(F)c3C2)n1C
InChIInChI=1S/C17H22FN5O2/c1-12-19-20-16(22(12)3)10-21(2)11-17(24)23-7-8-25-15-6-4-5-14(18)13(15)9-23/h4-6H,7-11H2,1-3H3
InChIKeyMAJMAZXUKLVABN-UHFFFAOYSA-N
XLogP1.12
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone with MolForge

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Related Compounds

1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]ethanone
CID 124590115
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[(4R)-4-methylazepan-1-yl]ethanone
CID 95775832
2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 120732720
(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone
CID 138992941
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-6-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 138992824
(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[(2R,3R)-2-(2-methylpyrazol-3-yl)oxan-3-yl]methanone
CID 128987514
6-fluoro-N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 132972002
6-fluoro-N-(5-methyloxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 128917405
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-N-[2-(4-fluorophenyl)propan-2-yl]acetamide
CID 71866846
4-methyl-1-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 18291595

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 126797803) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is Cc1nnc(CN(C)CC(=O)N2CCOc3cccc(F)c3C2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is MAJMAZXUKLVABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-12-19-20-16(22(12)3)10-21(2)11-17(24)23-7-8-25-15-6-4-5-14(18)13(15)9-23/h4-6H,7-11H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 347.39 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 126797803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).