1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one

C15H21NO5S — CID 136566772

IUPAC1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)N1CCOc2ccccc2C1CO
InChIInChI=1S/C15H21NO5S/c1-22(19,20)10-4-7-15(18)16-8-9-21-14-6-3-2-5-12(14)13(16)11-17/h2-3,5-6,13,17H,4,7-11H2,1H3
InChIKeyXMDUNRASWJBTIT-UHFFFAOYSA-N
MW327.40 g/mol
LogP0.77
Rot. Bonds5

About 1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one

1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one (PubChem CID 136566772) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one
PubChem CID136566772
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)N1CCOc2ccccc2C1CO
InChIInChI=1S/C15H21NO5S/c1-22(19,20)10-4-7-15(18)16-8-9-21-14-6-3-2-5-12(14)13(16)11-17/h2-3,5-6,13,17H,4,7-11H2,1H3
InChIKeyXMDUNRASWJBTIT-UHFFFAOYSA-N
XLogP0.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one with MolForge

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Related Compounds

N-[2-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-4-pyridinyl]methanesulfonamide
CID 155963349
[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 138024837
3-[1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethyl-3-oxopropane-1-sulfonamide
CID 167866492
1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
CID 120739571
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
CID 120734946
1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-phenoxyethanone
CID 110872035
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one
CID 105084270
5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110872050
1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 65410083
2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 110872008
1-(3,4-dihydro-2H-chromen-4-yl)propan-2-one
CID 14203080
3,4-dihydro-2H-chromen-4-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 63710482

Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one (CID 136566772) is 1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)N1CCOc2ccccc2C1CO.
What is the InChIKey of 1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one?
The InChIKey is XMDUNRASWJBTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-22(19,20)10-4-7-15(18)16-8-9-21-14-6-3-2-5-12(14)13(16)11-17/h2-3,5-6,13,17H,4,7-11H2,1H3.
What are the key properties of 1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one?
1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 327.40 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 136566772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).