methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate

C15H19NO4 — CID 11991375

IUPACmethyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate
SMILESCOC(=O)C(C(C)C)N1CCOc2ccccc2C1=O
InChIInChI=1S/C15H19NO4/c1-10(2)13(15(18)19-3)16-8-9-20-12-7-5-4-6-11(12)14(16)17/h4-7,10,13H,8-9H2,1-3H3
InChIKeySMZVUMNFLCUMOK-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.72
Rot. Bonds3

About methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate

methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate (PubChem CID 11991375) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate
PubChem CID11991375
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate
SMILESCOC(=O)C(C(C)C)N1CCOc2ccccc2C1=O
InChIInChI=1S/C15H19NO4/c1-10(2)13(15(18)19-3)16-8-9-20-12-7-5-4-6-11(12)14(16)17/h4-7,10,13H,8-9H2,1-3H3
InChIKeySMZVUMNFLCUMOK-UHFFFAOYSA-N
XLogP1.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate?
The IUPAC name of methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate (CID 11991375) is methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate?
The canonical SMILES for methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate is COC(=O)C(C(C)C)N1CCOc2ccccc2C1=O.
What is the InChIKey of methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate?
The InChIKey is SMZVUMNFLCUMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)13(15(18)19-3)16-8-9-20-12-7-5-4-6-11(12)14(16)17/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate?
methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate has a molecular weight of 277.32 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate is sourced from PubChem (CID 11991375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).