4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide

C16H23N2O4+ — CID 140732939

IUPAC4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide
SMILESCC(C)(C)C(=O)[N+]1(C)CCOc2cc(C(=O)NO)ccc2C1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)15(20)18(4)7-8-22-13-9-11(14(19)17-21)5-6-12(13)10-18/h5-6,9H,7-8,10H2,1-4H3,(H-,17,19,21)/p+1
InChIKeyASJAPSNIYNPFIB-UHFFFAOYSA-O
MW307.37 g/mol
LogP1.72
Rot. Bonds1

About 4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide

4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide (PubChem CID 140732939) has the molecular formula C16H23N2O4+ and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide
PubChem CID140732939
Molecular FormulaC16H23N2O4+
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide
SMILESCC(C)(C)C(=O)[N+]1(C)CCOc2cc(C(=O)NO)ccc2C1
InChIInChI=1S/C16H22N2O4/c1-16(2,3)15(20)18(4)7-8-22-13-9-11(14(19)17-21)5-6-12(13)10-18/h5-6,9H,7-8,10H2,1-4H3,(H-,17,19,21)/p+1
InChIKeyASJAPSNIYNPFIB-UHFFFAOYSA-O
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-8-carboxamide;2,2,2-trifluoroacetic acid
CID 122438006
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-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 122485771
4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440211
4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440628
4-benzoyl-N-hydroxy-2,3,5,6-tetrahydro-1,4-benzoxazocine-9-carboxamide
CID 122439239
N-hydroxy-4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440154
(3S)-3-cyclohexa-2,4-dien-1-yl-4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138492553
4-(2-cyclopropylacetyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440141
(3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438322
N-hydroxy-4-methyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438063

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide (CID 140732939) is 4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide is CC(C)(C)C(=O)[N+]1(C)CCOc2cc(C(=O)NO)ccc2C1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide?
The InChIKey is ASJAPSNIYNPFIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)15(20)18(4)7-8-22-13-9-11(14(19)17-21)5-6-12(13)10-18/h5-6,9H,7-8,10H2,1-4H3,(H-,17,19,21)/p+1.
What are the key properties of 4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide?
4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide has a molecular weight of 307.37 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-N-hydroxy-4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-ium-8-carboxamide is sourced from PubChem (CID 140732939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).