4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one

C17H17NO2S — CID 53152521

IUPAC4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one
SMILESCSc1ccc(CN2Cc3ccccc3OCC2=O)cc1
InChIInChI=1S/C17H17NO2S/c1-21-15-8-6-13(7-9-15)10-18-11-14-4-2-3-5-16(14)20-12-17(18)19/h2-9H,10-12H2,1H3
InChIKeyNENJKSKTJLUUIF-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.33
Rot. Bonds3

About 4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one

4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one (PubChem CID 53152521) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one
PubChem CID53152521
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one
SMILESCSc1ccc(CN2Cc3ccccc3OCC2=O)cc1
InChIInChI=1S/C17H17NO2S/c1-21-15-8-6-13(7-9-15)10-18-11-14-4-2-3-5-16(14)20-12-17(18)19/h2-9H,10-12H2,1H3
InChIKeyNENJKSKTJLUUIF-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one?
The IUPAC name of 4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one (CID 53152521) is 4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one.
What is the SMILES notation for 4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one?
The canonical SMILES for 4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one is CSc1ccc(CN2Cc3ccccc3OCC2=O)cc1.
What is the InChIKey of 4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one?
The InChIKey is NENJKSKTJLUUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-21-15-8-6-13(7-9-15)10-18-11-14-4-2-3-5-16(14)20-12-17(18)19/h2-9H,10-12H2,1H3.
What are the key properties of 4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one?
4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one has a molecular weight of 299.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenyl)methyl]-5H-1,4-benzoxazepin-3-one is sourced from PubChem (CID 53152521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).