8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

C15H21NO4 — CID 144575050

IUPAC8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCOCCN1C(=O)C(C)(C)COc2cc(CO)ccc21
InChIInChI=1S/C15H21NO4/c1-15(2)10-20-13-8-11(9-17)4-5-12(13)16(14(15)18)6-7-19-3/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyGRTABIKVXFASMH-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.58
Rot. Bonds4

About 8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one

8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (PubChem CID 144575050) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
PubChem CID144575050
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one
SMILESCOCCN1C(=O)C(C)(C)COc2cc(CO)ccc21
InChIInChI=1S/C15H21NO4/c1-15(2)10-20-13-8-11(9-17)4-5-12(13)16(14(15)18)6-7-19-3/h4-5,8,17H,6-7,9-10H2,1-3H3
InChIKeyGRTABIKVXFASMH-UHFFFAOYSA-N
XLogP1.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one (CID 144575050) is 8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is COCCN1C(=O)C(C)(C)COc2cc(CO)ccc21.
What is the InChIKey of 8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
The InChIKey is GRTABIKVXFASMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2)10-20-13-8-11(9-17)4-5-12(13)16(14(15)18)6-7-19-3/h4-5,8,17H,6-7,9-10H2,1-3H3.
What are the key properties of 8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one?
8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one has a molecular weight of 279.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-5-(2-methoxyethyl)-3,3-dimethyl-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 144575050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).