7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one

C14H14F3N3O2 — CID 166780446

IUPAC7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(C#CC(C)(N)C(F)(F)F)nc21
InChIInChI=1S/C14H14F3N3O2/c1-13(18,14(15,16)17)7-5-9-3-4-10-12(19-9)20(2)11(21)6-8-22-10/h3-4H,6,8,18H2,1-2H3
InChIKeyVMXJTNSSJCZEHX-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.46
Rot. Bonds

About 7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one

7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one (PubChem CID 166780446) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
PubChem CID166780446
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(C#CC(C)(N)C(F)(F)F)nc21
InChIInChI=1S/C14H14F3N3O2/c1-13(18,14(15,16)17)7-5-9-3-4-10-12(19-9)20(2)11(21)6-8-22-10/h3-4H,6,8,18H2,1-2H3
InChIKeyVMXJTNSSJCZEHX-UHFFFAOYSA-N
XLogP1.46
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(3-fluorooxetan-3-yl)ethynyl]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
CID 166780361
7-(2-methoxyethylamino)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82499150
7-(1-amino-2-hydroxypropan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82480880
7-(3-amino-1,2-oxazol-5-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82483862
9-methyl-2-[2-(oxetan-3-yl)ethynyl]-6,7-dihydro-5H-pyrido[2,3-b]azepin-8-one
CID 166780458
3-(2,4-difluorophenyl)-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 175856675
4-[(6-fluoro-2-pyridinyl)methyl]pyridine-2-carboxamide;7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 165120994
7-[2-[1-(2,2-dimethylpropyl)-3-hydroxyazetidin-3-yl]ethynyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648347
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
CID 82230292
5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166773056
7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;4-[(6-methyl-2-pyridinyl)methyl]pyridine-2-carboxamide
CID 156648561
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-6-carboxylic acid
CID 83822514

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
The IUPAC name of 7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one (CID 166780446) is 7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one.
What is the SMILES notation for 7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
The canonical SMILES for 7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one is CN1C(=O)CCOc2ccc(C#CC(C)(N)C(F)(F)F)nc21.
What is the InChIKey of 7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
The InChIKey is VMXJTNSSJCZEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-13(18,14(15,16)17)7-5-9-3-4-10-12(19-9)20(2)11(21)6-8-22-10/h3-4H,6,8,18H2,1-2H3.
What are the key properties of 7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one has a molecular weight of 313.28 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-4,4,4-trifluoro-3-methylbut-1-ynyl)-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one is sourced from PubChem (CID 166780446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).