4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride

C21H23ClN2O3S — CID 154892317

IUPAC4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride
SMILESCl.NCCCC(=O)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1
InChIInChI=1S/C21H22N2O3S.ClH/c22-7-3-6-20(25)23-8-9-26-21-15(12-23)10-14(11-18(21)24)17-13-27-19-5-2-1-4-16(17)19;/h1-2,4-5,10-11,13,24H,3,6-9,12,22H2;1H
InChIKeyUNUQTJLFOWNHEF-UHFFFAOYSA-N
MW418.95 g/mol
LogP4.16
Rot. Bonds4

About 4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride

4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride (PubChem CID 154892317) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride
PubChem CID154892317
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride
SMILESCl.NCCCC(=O)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1
InChIInChI=1S/C21H22N2O3S.ClH/c22-7-3-6-20(25)23-8-9-26-21-15(12-23)10-14(11-18(21)24)17-13-27-19-5-2-1-4-16(17)19;/h1-2,4-5,10-11,13,24H,3,6-9,12,22H2;1H
InChIKeyUNUQTJLFOWNHEF-UHFFFAOYSA-N
XLogP4.16
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
[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
3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-1H-pyridazin-6-one
CID 56720555
3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol
CID 56716228
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
7-(1-benzothiophen-3-yl)-4-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56709375
2-amino-1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 56715361
1-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(4-methylphenyl)propan-1-one
CID 45197363
1-[7-(1-benzothiophen-3-yl)-9-[(3R)-oxolan-3-yl]oxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-fluorophenyl)ethanone
CID 25291246
1-[7-(1,3-benzothiazol-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
CID 56738837
1-[9-hydroxy-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
CID 56715908

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride?
The IUPAC name of 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) is 4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride is Cl.NCCCC(=O)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1.
What is the InChIKey of 4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride?
The InChIKey is UNUQTJLFOWNHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S.ClH/c22-7-3-6-20(25)23-8-9-26-21-15(12-23)10-14(11-18(21)24)17-13-27-19-5-2-1-4-16(17)19;/h1-2,4-5,10-11,13,24H,3,6-9,12,22H2;1H.
What are the key properties of 4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride?
4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride has a molecular weight of 418.95 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 154892317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).