7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C15H19NO3 — CID 114874112

IUPAC7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCC(C)CC(=O)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C15H19NO3/c1-3-10(2)8-13(17)11-4-5-14-12(9-11)15(18)16-6-7-19-14/h4-5,9-10H,3,6-8H2,1-2H3,(H,16,18)
InChIKeySEHAHEHVWJTJHL-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.43
Rot. Bonds4

About 7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 114874112) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID114874112
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCC(C)CC(=O)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C15H19NO3/c1-3-10(2)8-13(17)11-4-5-14-12(9-11)15(18)16-6-7-19-14/h4-5,9-10H,3,6-8H2,1-2H3,(H,16,18)
InChIKeySEHAHEHVWJTJHL-UHFFFAOYSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2-ethylhexanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525497
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
5-oxo-5-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)pentanoic acid
CID 104525537
7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874608
7-(oxane-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525479
7-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525471
7-(2,5-dimethylfuran-3-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525439
7-(furan-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 113422799
7-(5-bromofuran-2-carbonyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525490
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 138024236
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 114874112) is 7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CCC(C)CC(=O)c1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is SEHAHEHVWJTJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-10(2)8-13(17)11-4-5-14-12(9-11)15(18)16-6-7-19-14/h4-5,9-10H,3,6-8H2,1-2H3,(H,16,18).
What are the key properties of 7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 261.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 114874112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).