1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one

C15H21NO2 — CID 142475965

IUPAC1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C15H21NO2/c1-4-15(2,3)14(17)16-9-10-18-13-8-6-5-7-12(13)11-16/h5-8H,4,9-11H2,1-3H3
InChIKeySGGSBTILFARMLV-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.84
Rot. Bonds2

About 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one

1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one (PubChem CID 142475965) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one
PubChem CID142475965
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C15H21NO2/c1-4-15(2,3)14(17)16-9-10-18-13-8-6-5-7-12(13)11-16/h5-8H,4,9-11H2,1-3H3
InChIKeySGGSBTILFARMLV-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one (CID 142475965) is 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CCOc2ccccc2C1.
What is the InChIKey of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
The InChIKey is SGGSBTILFARMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-15(2,3)14(17)16-9-10-18-13-8-6-5-7-12(13)11-16/h5-8H,4,9-11H2,1-3H3.
What are the key properties of 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one has a molecular weight of 247.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 142475965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).