[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone

C21H19NO4S — CID 56751786

IUPAC[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(C(=O)c2ccccc2O)CCO3)s1
InChIInChI=1S/C21H19NO4S/c1-13-6-7-19(27-13)14-10-15-12-22(8-9-26-20(15)18(24)11-14)21(25)16-4-2-3-5-17(16)23/h2-7,10-11,23-24H,8-9,12H2,1H3
InChIKeyBIWAELOIWVZHRA-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.17
Rot. Bonds2

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

[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone (PubChem CID 56751786) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
PubChem CID56751786
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(C(=O)c2ccccc2O)CCO3)s1
InChIInChI=1S/C21H19NO4S/c1-13-6-7-19(27-13)14-10-15-12-22(8-9-26-20(15)18(24)11-14)21(25)16-4-2-3-5-17(16)23/h2-7,10-11,23-24H,8-9,12H2,1H3
InChIKeyBIWAELOIWVZHRA-UHFFFAOYSA-N
XLogP4.17
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone (CID 56751786) is [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone is Cc1ccc(-c2cc(O)c3c(c2)CN(C(=O)c2ccccc2O)CCO3)s1.
What is the InChIKey of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is BIWAELOIWVZHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-13-6-7-19(27-13)14-10-15-12-22(8-9-26-20(15)18(24)11-14)21(25)16-4-2-3-5-17(16)23/h2-7,10-11,23-24H,8-9,12H2,1H3.
What are the key properties of [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone?
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 381.45 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 56751786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).