5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one

C17H15FN2O — CID 134310776

IUPAC5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one
SMILESCN1C=C(c2cc(N)ccc2F)c2ccccc2C(=O)C1
InChIInChI=1S/C17H15FN2O/c1-20-9-15(14-8-11(19)6-7-16(14)18)12-4-2-3-5-13(12)17(21)10-20/h2-9H,10,19H2,1H3
InChIKeyZYUGLEDMRBBXHT-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.93
Rot. Bonds1

About 5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one

5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one (PubChem CID 134310776) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is 5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one.

Molecular Properties

Compound Name5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one
PubChem CID134310776
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one
SMILESCN1C=C(c2cc(N)ccc2F)c2ccccc2C(=O)C1
InChIInChI=1S/C17H15FN2O/c1-20-9-15(14-8-11(19)6-7-16(14)18)12-4-2-3-5-13(12)17(21)10-20/h2-9H,10,19H2,1H3
InChIKeyZYUGLEDMRBBXHT-UHFFFAOYSA-N
XLogP2.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one?
The IUPAC name of 5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one (CID 134310776) is 5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one.
What is the SMILES notation for 5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one?
The canonical SMILES for 5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one is CN1C=C(c2cc(N)ccc2F)c2ccccc2C(=O)C1.
What is the InChIKey of 5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one?
The InChIKey is ZYUGLEDMRBBXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c1-20-9-15(14-8-11(19)6-7-16(14)18)12-4-2-3-5-13(12)17(21)10-20/h2-9H,10,19H2,1H3.
What are the key properties of 5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one?
5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one has a molecular weight of 282.32 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-2-fluorophenyl)-3-methyl-2H-3-benzazepin-1-one is sourced from PubChem (CID 134310776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).