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

C22H18N2O4S — CID 56705227

IUPAC[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)on1
InChIInChI=1S/C22H18N2O4S/c1-13-8-19(28-23-13)22(26)24-6-7-27-21-15(11-24)9-14(10-18(21)25)17-12-29-20-5-3-2-4-16(17)20/h2-5,8-10,12,25H,6-7,11H2,1H3
InChIKeyZDYVBLVBQVTACA-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.61
Rot. Bonds2

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

[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 56705227) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID56705227
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)on1
InChIInChI=1S/C22H18N2O4S/c1-13-8-19(28-23-13)22(26)24-6-7-27-21-15(11-24)9-14(10-18(21)25)17-12-29-20-5-3-2-4-16(17)20/h2-5,8-10,12,25H,6-7,11H2,1H3
InChIKeyZDYVBLVBQVTACA-UHFFFAOYSA-N
XLogP4.61
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one
CID 56720555
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-benzoxazepin-4-yl]propane-1,2-diol
CID 56716228
(7-dibenzothiophen-2-yl-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 26347883
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
CID 56751786
[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
CID 56742335
(4-amino-2-pyridinyl)-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 56708367
1-[7-(1-benzothiophen-3-yl)-9-ethoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
CID 26323507
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
1-[7-(1-benzothiophen-3-yl)-9-[(3S)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methylpropan-1-one
CID 26363117

Frequently Asked Questions

What is the IUPAC name of [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [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) is [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1cc(C(=O)N2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)on1.
What is the InChIKey of [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is ZDYVBLVBQVTACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-13-8-19(28-23-13)22(26)24-6-7-27-21-15(11-24)9-14(10-18(21)25)17-12-29-20-5-3-2-4-16(17)20/h2-5,8-10,12,25H,6-7,11H2,1H3.
What are the key properties of [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 406.46 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 56705227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).