5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one

C21H20N2O4S — CID 56756236

IUPAC5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NCC(CN2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)O1
InChIInChI=1S/C21H20N2O4S/c24-18-8-13(17-12-28-19-4-2-1-3-16(17)19)7-14-10-23(5-6-26-20(14)18)11-15-9-22-21(25)27-15/h1-4,7-8,12,15,24H,5-6,9-11H2,(H,22,25)
InChIKeyXEPLJXGUZXQCOQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.58
Rot. Bonds3

About 5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one

5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 56756236) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID56756236
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NCC(CN2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)O1
InChIInChI=1S/C21H20N2O4S/c24-18-8-13(17-12-28-19-4-2-1-3-16(17)19)7-14-10-23(5-6-26-20(14)18)11-15-9-22-21(25)27-15/h1-4,7-8,12,15,24H,5-6,9-11H2,(H,22,25)
InChIKeyXEPLJXGUZXQCOQ-UHFFFAOYSA-N
XLogP3.58
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol
CID 56716228
4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride
CID 154892317
7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56709375
3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one
CID 56720555
(2S)-2-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one;hydrochloride
CID 154890925
[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 56705227
7-(1-benzothiophen-3-yl)-9-methoxy-4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 30956824
7-(1-benzothiophen-3-yl)-4-[(3-chlorophenyl)methyl]-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180260
4-(2-fluoroethyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56760529
7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42325954
methyl 2-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetate
CID 56719382
1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
CID 26323507

Frequently Asked Questions

What is the IUPAC name of 5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one (CID 56756236) is 5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one is O=C1NCC(CN2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)O1.
What is the InChIKey of 5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is XEPLJXGUZXQCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-18-8-13(17-12-28-19-4-2-1-3-16(17)19)7-14-10-23(5-6-26-20(14)18)11-15-9-22-21(25)27-15/h1-4,7-8,12,15,24H,5-6,9-11H2,(H,22,25).
What are the key properties of 5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one?
5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 396.47 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 56756236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).