1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one

C15H20FNO2 — CID 142476029

IUPAC1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCOc2ccc(F)cc2C1
InChIInChI=1S/C15H20FNO2/c1-4-15(2,3)14(18)17-7-8-19-13-6-5-12(16)9-11(13)10-17/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyJTGFKPBXGASRSI-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.98
Rot. Bonds2

About 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one

1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one (PubChem CID 142476029) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one
PubChem CID142476029
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)N1CCOc2ccc(F)cc2C1
InChIInChI=1S/C15H20FNO2/c1-4-15(2,3)14(18)17-7-8-19-13-6-5-12(16)9-11(13)10-17/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyJTGFKPBXGASRSI-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one (CID 142476029) is 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)N1CCOc2ccc(F)cc2C1.
What is the InChIKey of 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
The InChIKey is JTGFKPBXGASRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-4-15(2,3)14(18)17-7-8-19-13-6-5-12(16)9-11(13)10-17/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one?
1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one has a molecular weight of 265.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 142476029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).