1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine

C13H19FN2O — CID 120848726

IUPAC1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine
SMILESCC(C)(N)CN1CCOc2ccc(F)cc2C1
InChIInChI=1S/C13H19FN2O/c1-13(2,15)9-16-5-6-17-12-4-3-11(14)7-10(12)8-16/h3-4,7H,5-6,8-9,15H2,1-2H3
InChIKeyIVCOQMZBUDZBNT-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.76
Rot. Bonds2

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

1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine (PubChem CID 120848726) has the molecular formula C13H19FN2O and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine
PubChem CID120848726
Molecular FormulaC13H19FN2O
Molecular Weight238.31 g/mol
Exact Mass238.15
IUPAC Name1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine
SMILESCC(C)(N)CN1CCOc2ccc(F)cc2C1
InChIInChI=1S/C13H19FN2O/c1-13(2,15)9-16-5-6-17-12-4-3-11(14)7-10(12)8-16/h3-4,7H,5-6,8-9,15H2,1-2H3
InChIKeyIVCOQMZBUDZBNT-UHFFFAOYSA-N
XLogP1.76
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-methylpropan-2-amine?
The IUPAC name of 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine (CID 120848726) is 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine?
The canonical SMILES for 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine is CC(C)(N)CN1CCOc2ccc(F)cc2C1.
What is the InChIKey of 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine?
The InChIKey is IVCOQMZBUDZBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O/c1-13(2,15)9-16-5-6-17-12-4-3-11(14)7-10(12)8-16/h3-4,7H,5-6,8-9,15H2,1-2H3.
What are the key properties of 1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine?
1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylpropan-2-amine has a molecular weight of 238.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylpropan-2-amine is sourced from PubChem (CID 120848726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).