7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one

C12H16N2O — CID 82396575

IUPAC7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESCN(C)c1ccc2c(c1)CC(=O)CCN2
InChIInChI=1S/C12H16N2O/c1-14(2)10-3-4-12-9(7-10)8-11(15)5-6-13-12/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyKCWAGJOZLDBDQV-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.68
Rot. Bonds1

About 7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one

7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one (PubChem CID 82396575) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one.

Molecular Properties

Compound Name7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one
PubChem CID82396575
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one
SMILESCN(C)c1ccc2c(c1)CC(=O)CCN2
InChIInChI=1S/C12H16N2O/c1-14(2)10-3-4-12-9(7-10)8-11(15)5-6-13-12/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyKCWAGJOZLDBDQV-UHFFFAOYSA-N
XLogP1.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The IUPAC name of 7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one (CID 82396575) is 7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one.
What is the SMILES notation for 7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The canonical SMILES for 7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one is CN(C)c1ccc2c(c1)CC(=O)CCN2.
What is the InChIKey of 7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one?
The InChIKey is KCWAGJOZLDBDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-14(2)10-3-4-12-9(7-10)8-11(15)5-6-13-12/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of 7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one?
7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one has a molecular weight of 204.27 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-1,2,3,5-tetrahydro-1-benzazepin-4-one is sourced from PubChem (CID 82396575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).