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

C13H18N2O3 — CID 122438286

IUPAC4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCCN1Cc2ccc(C(=O)NO)cc2OCC1C
InChIInChI=1S/C13H18N2O3/c1-3-15-7-11-5-4-10(13(16)14-17)6-12(11)18-8-9(15)2/h4-6,9,17H,3,7-8H2,1-2H3,(H,14,16)
InChIKeyPKIBTENKMDMYDT-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.41
Rot. Bonds2

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

4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122438286) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122438286
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCCN1Cc2ccc(C(=O)NO)cc2OCC1C
InChIInChI=1S/C13H18N2O3/c1-3-15-7-11-5-4-10(13(16)14-17)6-12(11)18-8-9(15)2/h4-6,9,17H,3,7-8H2,1-2H3,(H,14,16)
InChIKeyPKIBTENKMDMYDT-UHFFFAOYSA-N
XLogP1.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.41
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122438286) is 4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CCN1Cc2ccc(C(=O)NO)cc2OCC1C.
What is the InChIKey of 4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is PKIBTENKMDMYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-15-7-11-5-4-10(13(16)14-17)6-12(11)18-8-9(15)2/h4-6,9,17H,3,7-8H2,1-2H3,(H,14,16).
What are the key properties of 4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 250.30 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122438286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).