N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid

C12H13F3N2O5 — CID 122438006

IUPACN-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1ccc2c(c1)OCCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N2O3.C2HF3O2/c13-10(12-14)7-1-2-8-6-11-3-4-15-9(8)5-7;3-2(4,5)1(6)7/h1-2,5,11,14H,3-4,6H2,(H,12,13);(H,6,7)
InChIKeyZQFDGMMTNJTQIF-UHFFFAOYSA-N
MW322.24 g/mol
LogP0.92
Rot. Bonds1

About N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid

N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 122438006) has the molecular formula C12H13F3N2O5 and a molecular weight of 322.24 g/mol. Its IUPAC name is N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID122438006
Molecular FormulaC12H13F3N2O5
Molecular Weight322.24 g/mol
Exact Mass322.08
IUPAC NameN-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NO)c1ccc2c(c1)OCCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C10H12N2O3.C2HF3O2/c13-10(12-14)7-1-2-8-6-11-3-4-15-9(8)5-7;3-2(4,5)1(6)7/h1-2,5,11,14H,3-4,6H2,(H,12,13);(H,6,7)
InChIKeyZQFDGMMTNJTQIF-UHFFFAOYSA-N
XLogP0.92
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-9-carboxamide
CID 122439175
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 122485771
4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 158058605
N-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)acetamide;2,2,2-trifluoroacetic acid
CID 166178285
4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(2,6-dimethylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 160887002
N-methyl-1,2,3,4-tetrahydroisoquinoline-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66898299
2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol
CID 83826794
(1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 142799597
4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide
CID 140732939
9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
CID 155992279
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
CID 138050963
8-(3,5-dichlorophenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 87336919

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid (CID 122438006) is N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid is O=C(NO)c1ccc2c(c1)OCCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZQFDGMMTNJTQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3.C2HF3O2/c13-10(12-14)7-1-2-8-6-11-3-4-15-9(8)5-7;3-2(4,5)1(6)7/h1-2,5,11,14H,3-4,6H2,(H,12,13);(H,6,7).
What are the key properties of N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 322.24 g/mol, XLogP of 0.92, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122438006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).