4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C12H14N2O4 — CID 138577946

IUPAC4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1c2ccc(C(=O)NO)cc2OCCN1C=O
InChIInChI=1S/C12H14N2O4/c1-8-10-3-2-9(12(16)13-17)6-11(10)18-5-4-14(8)7-15/h2-3,6-8,17H,4-5H2,1H3,(H,13,16)
InChIKeyGCOXXDKRZTVZLH-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.72
Rot. Bonds2

About 4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 138577946) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID138577946
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1c2ccc(C(=O)NO)cc2OCCN1C=O
InChIInChI=1S/C12H14N2O4/c1-8-10-3-2-9(12(16)13-17)6-11(10)18-5-4-14(8)7-15/h2-3,6-8,17H,4-5H2,1H3,(H,13,16)
InChIKeyGCOXXDKRZTVZLH-UHFFFAOYSA-N
XLogP0.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 149378727
N-hydroxy-5-methyl-4-[(3R)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 140732956
(5S)-N-hydroxy-5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440468
N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440217
(5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 122486092
4-(2-cyclopropylacetyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440141
4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440211
[(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium
CID 145134168
ethyl 5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;N-hydroxy-5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;N-hydroxy-5-methyl-4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methane
CID 157304252
N-hydroxy-4-(4-methoxypiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438089
4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440085
4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440628

Frequently Asked Questions

What is the IUPAC name of 4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 138577946) is 4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC1c2ccc(C(=O)NO)cc2OCCN1C=O.
What is the InChIKey of 4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is GCOXXDKRZTVZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-8-10-3-2-9(12(16)13-17)6-11(10)18-5-4-14(8)7-15/h2-3,6-8,17H,4-5H2,1H3,(H,13,16).
What are the key properties of 4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 250.25 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 138577946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).