1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

C12H14FNO — CID 22003931

IUPAC1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCC(=O)N1CCc2ccc(F)cc2CC1
InChIInChI=1S/C12H14FNO/c1-9(15)14-6-4-10-2-3-12(13)8-11(10)5-7-14/h2-3,8H,4-7H2,1H3
InChIKeyRJSFXGOSASJMKR-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.77
Rot. Bonds

About 1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone

1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (PubChem CID 22003931) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.

Molecular Properties

Compound Name1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
PubChem CID22003931
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
SMILESCC(=O)N1CCc2ccc(F)cc2CC1
InChIInChI=1S/C12H14FNO/c1-9(15)14-6-4-10-2-3-12(13)8-11(10)5-7-14/h2-3,8H,4-7H2,1H3
InChIKeyRJSFXGOSASJMKR-UHFFFAOYSA-N
XLogP1.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The IUPAC name of 1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone (CID 22003931) is 1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone.
What is the SMILES notation for 1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The canonical SMILES for 1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is CC(=O)N1CCc2ccc(F)cc2CC1.
What is the InChIKey of 1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
The InChIKey is RJSFXGOSASJMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO/c1-9(15)14-6-4-10-2-3-12(13)8-11(10)5-7-14/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone?
1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone has a molecular weight of 207.25 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone is sourced from PubChem (CID 22003931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).