ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one

C14H21NO2 — CID 171523267

IUPACethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC.CCN1CCOc2ccc(C)cc2C1=O
InChIInChI=1S/C12H15NO2.C2H6/c1-3-13-6-7-15-11-5-4-9(2)8-10(11)12(13)14;1-2/h4-5,8H,3,6-7H2,1-2H3;1-2H3
InChIKeyUFWFARSJKVMVDN-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.88
Rot. Bonds1

About ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one

ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 171523267) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Nameethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID171523267
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCC.CCN1CCOc2ccc(C)cc2C1=O
InChIInChI=1S/C12H15NO2.C2H6/c1-3-13-6-7-15-11-5-4-9(2)8-10(11)12(13)14;1-2/h4-5,8H,3,6-7H2,1-2H3;1-2H3
InChIKeyUFWFARSJKVMVDN-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one (CID 171523267) is ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one is CC.CCN1CCOc2ccc(C)cc2C1=O.
What is the InChIKey of ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is UFWFARSJKVMVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C2H6/c1-3-13-6-7-15-11-5-4-9(2)8-10(11)12(13)14;1-2/h4-5,8H,3,6-7H2,1-2H3;1-2H3.
What are the key properties of ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one?
ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 235.33 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethyl-7-methyl-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 171523267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).