1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone

C12H15FN2O — CID 75456908

IUPAC1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
SMILESCC(=O)N1CCC(N)c2ccc(F)cc2C1
InChIInChI=1S/C12H15FN2O/c1-8(16)15-5-4-12(14)11-3-2-10(13)6-9(11)7-15/h2-3,6,12H,4-5,7,14H2,1H3
InChIKeyFQGMSZLBARVVOU-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.58
Rot. Bonds

About 1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone

1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone (PubChem CID 75456908) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
PubChem CID75456908
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
SMILESCC(=O)N1CCC(N)c2ccc(F)cc2C1
InChIInChI=1S/C12H15FN2O/c1-8(16)15-5-4-12(14)11-3-2-10(13)6-9(11)7-15/h2-3,6,12H,4-5,7,14H2,1H3
InChIKeyFQGMSZLBARVVOU-UHFFFAOYSA-N
XLogP1.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The IUPAC name of 1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone (CID 75456908) is 1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone.
What is the SMILES notation for 1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The canonical SMILES for 1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone is CC(=O)N1CCC(N)c2ccc(F)cc2C1.
What is the InChIKey of 1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
The InChIKey is FQGMSZLBARVVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-8(16)15-5-4-12(14)11-3-2-10(13)6-9(11)7-15/h2-3,6,12H,4-5,7,14H2,1H3.
What are the key properties of 1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone?
1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone has a molecular weight of 222.26 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone is sourced from PubChem (CID 75456908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).