4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C17H20F2N2O4 — CID 122440115

IUPAC4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OCCN(C(=O)C1CCC(F)(F)CC1)C2
InChIInChI=1S/C17H20F2N2O4/c18-17(19)5-3-11(4-6-17)16(23)21-7-8-25-14-9-12(15(22)20-24)1-2-13(14)10-21/h1-2,9,11,24H,3-8,10H2,(H,20,22)
InChIKeyNKDRAJQWQPWHIK-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.35
Rot. Bonds2

About 4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122440115) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is 4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122440115
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Name4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OCCN(C(=O)C1CCC(F)(F)CC1)C2
InChIInChI=1S/C17H20F2N2O4/c18-17(19)5-3-11(4-6-17)16(23)21-7-8-25-14-9-12(15(22)20-24)1-2-13(14)10-21/h1-2,9,11,24H,3-8,10H2,(H,20,22)
InChIKeyNKDRAJQWQPWHIK-UHFFFAOYSA-N
XLogP2.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.35
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'}

Analyze 4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide with MolForge

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Related Compounds

N-hydroxy-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159
N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138570566
4-(2-cyclopropylacetyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440141
N-hydroxy-4-(spiro[2H-1-benzofuran-3,4'-piperidine]-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440228
propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122451292
4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440681
4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440628
N-hydroxy-4-(4-methoxypiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438089
tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate
CID 122440466
ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 145134175
2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 142799688
4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440211

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122440115) is 4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is O=C(NO)c1ccc2c(c1)OCCN(C(=O)C1CCC(F)(F)CC1)C2.
What is the InChIKey of 4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is NKDRAJQWQPWHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O4/c18-17(19)5-3-11(4-6-17)16(23)21-7-8-25-14-9-12(15(22)20-24)1-2-13(14)10-21/h1-2,9,11,24H,3-8,10H2,(H,20,22).
What are the key properties of 4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 354.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122440115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).