3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol

C20H21NO4S — CID 56716228

IUPAC3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol
SMILESOCC(O)CN1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1
InChIInChI=1S/C20H21NO4S/c22-11-15(23)10-21-5-6-25-20-14(9-21)7-13(8-18(20)24)17-12-26-19-4-2-1-3-16(17)19/h1-4,7-8,12,15,22-24H,5-6,9-11H2
InChIKeyOIEWYJSLBQEQHC-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.82
Rot. Bonds4

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

3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol (PubChem CID 56716228) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol
PubChem CID56716228
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol
SMILESOCC(O)CN1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1
InChIInChI=1S/C20H21NO4S/c22-11-15(23)10-21-5-6-25-20-14(9-21)7-13(8-18(20)24)17-12-26-19-4-2-1-3-16(17)19/h1-4,7-8,12,15,22-24H,5-6,9-11H2
InChIKeyOIEWYJSLBQEQHC-UHFFFAOYSA-N
XLogP2.82
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
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)-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
7-(1,3-benzothiazol-2-yl)-4-[(2R)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95222430
7-(1,3-benzothiazol-2-yl)-4-[(2S)-2-hydroxypropyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95222429
7-(1-benzothiophen-3-yl)-9-ethoxy-4-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 42325954
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
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 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol?
The IUPAC name of 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol (CID 56716228) is 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol.
What is the SMILES notation for 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol?
The canonical SMILES for 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol is OCC(O)CN1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1.
What is the InChIKey of 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol?
The InChIKey is OIEWYJSLBQEQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c22-11-15(23)10-21-5-6-25-20-14(9-21)7-13(8-18(20)24)17-12-26-19-4-2-1-3-16(17)19/h1-4,7-8,12,15,22-24H,5-6,9-11H2.
What are the key properties of 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol?
3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol has a molecular weight of 371.46 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-benzothiophen-3-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propane-1,2-diol is sourced from PubChem (CID 56716228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).