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

C19H23NO4S — CID 56751039

IUPAC1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1
InChIInChI=1S/C19H23NO4S/c1-3-7-23-12-18(22)20-6-8-24-19-15(11-20)9-14(10-16(19)21)17-5-4-13(2)25-17/h4-5,9-10,21H,3,6-8,11-12H2,1-2H3
InChIKeyANLDVJSVVNAHAI-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.58
Rot. Bonds5

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

1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone (PubChem CID 56751039) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone.

Molecular Properties

Compound Name1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone
PubChem CID56751039
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone
SMILESCCCOCC(=O)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1
InChIInChI=1S/C19H23NO4S/c1-3-7-23-12-18(22)20-6-8-24-19-15(11-20)9-14(10-16(19)21)17-5-4-13(2)25-17/h4-5,9-10,21H,3,6-8,11-12H2,1-2H3
InChIKeyANLDVJSVVNAHAI-UHFFFAOYSA-N
XLogP3.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone?
The IUPAC name of 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone (CID 56751039) is 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone.
What is the SMILES notation for 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone?
The canonical SMILES for 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone is CCCOCC(=O)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1.
What is the InChIKey of 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone?
The InChIKey is ANLDVJSVVNAHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-3-7-23-12-18(22)20-6-8-24-19-15(11-20)9-14(10-16(19)21)17-5-4-13(2)25-17/h4-5,9-10,21H,3,6-8,11-12H2,1-2H3.
What are the key properties of 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone?
1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone has a molecular weight of 361.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-propoxyethanone is sourced from PubChem (CID 56751039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).