N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid

C13H15F3N2O4 — CID 166178285

IUPACN-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc2c(c1)CNCCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N2O2.C2HF3O2/c1-8(14)13-10-2-3-11-9(6-10)7-12-4-5-15-11;3-2(4,5)1(6)7/h2-3,6,12H,4-5,7H2,1H3,(H,13,14);(H,6,7)
InChIKeyWXRYDSAETTZUJP-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.76
Rot. Bonds1

About N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid

N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 166178285) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID166178285
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC NameN-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)Nc1ccc2c(c1)CNCCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C11H14N2O2.C2HF3O2/c1-8(14)13-10-2-3-11-9(6-10)7-12-4-5-15-11;3-2(4,5)1(6)7/h2-3,6,12H,4-5,7H2,1H3,(H,13,14);(H,6,7)
InChIKeyWXRYDSAETTZUJP-UHFFFAOYSA-N
XLogP1.76
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyclopropyl-2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid
CID 136576182
N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)cyclopropanecarboxamide
CID 91909393
1-[2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)urea;2,2,2-trifluoroacetic acid
CID 166237520
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 122438006
2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)quinoline-6-carboxamide
CID 166336751
2-methyl-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 128765116
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 122485771
8-fluoro-N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128765230
2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ol;hydrochloride
CID 122164454
methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
CID 66820482
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
8-(2,4-dimethylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 87337020

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid (CID 166178285) is N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid is CC(=O)Nc1ccc2c(c1)CNCCO2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is WXRYDSAETTZUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2.C2HF3O2/c1-8(14)13-10-2-3-11-9(6-10)7-12-4-5-15-11;3-2(4,5)1(6)7/h2-3,6,12H,4-5,7H2,1H3,(H,13,14);(H,6,7).
What are the key properties of N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid?
N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 320.27 g/mol, XLogP of 1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166178285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).