5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one

C14H19NO3 — CID 113366563

IUPAC5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(C)C(O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C14H19NO3/c1-10(2)12(16)9-15-11-5-3-4-6-13(11)18-8-7-14(15)17/h3-6,10,12,16H,7-9H2,1-2H3
InChIKeyWFMPDDHVJIFIPD-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.82
Rot. Bonds3

About 5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one

5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 113366563) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID113366563
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC(C)C(O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C14H19NO3/c1-10(2)12(16)9-15-11-5-3-4-6-13(11)18-8-7-14(15)17/h3-6,10,12,16H,7-9H2,1-2H3
InChIKeyWFMPDDHVJIFIPD-UHFFFAOYSA-N
XLogP1.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
5-prop-2-enyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 143582572
methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate
CID 43627739
5-(3-methoxy-2-oxopropyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 107507712
5-[2-amino-2-(oxolan-3-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 104748144
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9258397
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630395
N-[(1S)-1-(furan-2-yl)ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9482186
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630923
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959266
5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9162371

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 113366563) is 5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one is CC(C)C(O)CN1C(=O)CCOc2ccccc21.
What is the InChIKey of 5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is WFMPDDHVJIFIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)12(16)9-15-11-5-3-4-6-13(11)18-8-7-14(15)17/h3-6,10,12,16H,7-9H2,1-2H3.
What are the key properties of 5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 249.31 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 113366563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).