7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C14H19NO5S — CID 104526274

IUPAC7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCC(C)(C(O)c1ccc2c(c1)C(=O)NCCO2)S(C)(=O)=O
InChIInChI=1S/C14H19NO5S/c1-14(2,21(3,18)19)12(16)9-4-5-11-10(8-9)13(17)15-6-7-20-11/h4-5,8,12,16H,6-7H2,1-3H3,(H,15,17)
InChIKeyHTHNJZUVEOMQRJ-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.67
Rot. Bonds3

About 7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 104526274) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID104526274
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCC(C)(C(O)c1ccc2c(c1)C(=O)NCCO2)S(C)(=O)=O
InChIInChI=1S/C14H19NO5S/c1-14(2,21(3,18)19)12(16)9-4-5-11-10(8-9)13(17)15-6-7-20-11/h4-5,8,12,16H,6-7H2,1-3H3,(H,15,17)
InChIKeyHTHNJZUVEOMQRJ-UHFFFAOYSA-N
XLogP0.67
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[1,4-dioxan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526273
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-[2,2-dimethyl-1-(propylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525951
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692
7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525783
7-[chloro-(5-methylfuran-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526628
7-[1-(ethylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525925
7-[2-bicyclo[2.2.1]heptanyl(hydroxy)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526340
7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525878
7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526671
7-[3,3,3-trifluoro-1-(methylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525875
7-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 107964373

Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 104526274) is 7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CC(C)(C(O)c1ccc2c(c1)C(=O)NCCO2)S(C)(=O)=O.
What is the InChIKey of 7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is HTHNJZUVEOMQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-14(2,21(3,18)19)12(16)9-4-5-11-10(8-9)13(17)15-6-7-20-11/h4-5,8,12,16H,6-7H2,1-3H3,(H,15,17).
What are the key properties of 7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 313.38 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxy-2-methyl-2-methylsulfonylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).