6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide

C17H24N2O4 — CID 72899283

IUPAC6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide
SMILESC=C(C)COc1ccccc1NC(=O)N1CCOCC(CO)C1
InChIInChI=1S/C17H24N2O4/c1-13(2)11-23-16-6-4-3-5-15(16)18-17(21)19-7-8-22-12-14(9-19)10-20/h3-6,14,20H,1,7-12H2,2H3,(H,18,21)
InChIKeyXMOFQTRTRFCIHI-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.11
Rot. Bonds5

About 6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide

6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide (PubChem CID 72899283) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide
PubChem CID72899283
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide
SMILESC=C(C)COc1ccccc1NC(=O)N1CCOCC(CO)C1
InChIInChI=1S/C17H24N2O4/c1-13(2)11-23-16-6-4-3-5-15(16)18-17(21)19-7-8-22-12-14(9-19)10-20/h3-6,14,20H,1,7-12H2,2H3,(H,18,21)
InChIKeyXMOFQTRTRFCIHI-UHFFFAOYSA-N
XLogP2.11
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide?
The IUPAC name of 6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide (CID 72899283) is 6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for 6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide?
The canonical SMILES for 6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide is C=C(C)COc1ccccc1NC(=O)N1CCOCC(CO)C1.
What is the InChIKey of 6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide?
The InChIKey is XMOFQTRTRFCIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-13(2)11-23-16-6-4-3-5-15(16)18-17(21)19-7-8-22-12-14(9-19)10-20/h3-6,14,20H,1,7-12H2,2H3,(H,18,21).
What are the key properties of 6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide?
6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide has a molecular weight of 320.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-N-[2-(2-methylprop-2-enoxy)phenyl]-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 72899283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).