7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C12H16N2O3 — CID 83853247

IUPAC7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCNCCOc1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C12H16N2O3/c1-13-4-6-16-9-2-3-11-10(8-9)12(15)14-5-7-17-11/h2-3,8,13H,4-7H2,1H3,(H,14,15)
InChIKeyHFPFMNSGXLWMGJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.41
Rot. Bonds4

About 7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 83853247) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID83853247
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCNCCOc1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C12H16N2O3/c1-13-4-6-16-9-2-3-11-10(8-9)12(15)14-5-7-17-11/h2-3,8,13H,4-7H2,1H3,(H,14,15)
InChIKeyHFPFMNSGXLWMGJ-UHFFFAOYSA-N
XLogP0.41
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 83853150
7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525878
7-[3,3,3-trifluoro-1-(methylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525875
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
7-nitroso-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 118281440
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-[methylamino-(2-methylcyclopropyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525902
7-[1-(ethylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525925
7-[2,2-dimethyl-1-(propylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525951
2-chloro-N-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)acetamide
CID 166415004
7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167925012
7-[bromo-(1-methylcyclopentyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526671

Frequently Asked Questions

What is the IUPAC name of 7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 83853247) is 7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CNCCOc1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is HFPFMNSGXLWMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-13-4-6-16-9-2-3-11-10(8-9)12(15)14-5-7-17-11/h2-3,8,13H,4-7H2,1H3,(H,14,15).
What are the key properties of 7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 236.27 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(methylamino)ethoxy]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 83853247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).