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

C18H16N2O6 — CID 122440628

IUPAC4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OCCN(C(=O)c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H16N2O6/c21-17(19-23)11-1-2-13-9-20(5-6-24-15(13)7-11)18(22)12-3-4-14-16(8-12)26-10-25-14/h1-4,7-8,23H,5-6,9-10H2,(H,19,21)
InChIKeyJHXLPQVQJVHNOZ-UHFFFAOYSA-N
MW356.33 g/mol
LogP1.57
Rot. Bonds2

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

4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122440628) has the molecular formula C18H16N2O6 and a molecular weight of 356.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122440628
Molecular FormulaC18H16N2O6
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OCCN(C(=O)c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H16N2O6/c21-17(19-23)11-1-2-13-9-20(5-6-24-15(13)7-11)18(22)12-3-4-14-16(8-12)26-10-25-14/h1-4,7-8,23H,5-6,9-10H2,(H,19,21)
InChIKeyJHXLPQVQJVHNOZ-UHFFFAOYSA-N
XLogP1.57
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440211
4-benzoyl-N-hydroxy-2,3,5,6-tetrahydro-1,4-benzoxazocine-9-carboxamide
CID 122439239
N-hydroxy-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159
4-(2-cyclopropylacetyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440141
4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440115
N-hydroxy-4-(4-methoxypiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438089
N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440340
4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440681
N-hydroxy-4-(3-phenylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440186
2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 142799688
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
4-(3-fluorophenyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138555750

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122440628) is 4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is O=C(NO)c1ccc2c(c1)OCCN(C(=O)c1ccc3c(c1)OCO3)C2.
What is the InChIKey of 4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is JHXLPQVQJVHNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O6/c21-17(19-23)11-1-2-13-9-20(5-6-24-15(13)7-11)18(22)12-3-4-14-16(8-12)26-10-25-14/h1-4,7-8,23H,5-6,9-10H2,(H,19,21).
What are the key properties of 4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 356.33 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122440628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).