1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium

C12H14F3N3O2Pd — CID 87562100

IUPAC1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium
SMILESNc1cc2c(cc1N)C(O)CN(C(=O)C(F)(F)F)CC2.[Pd]
InChIInChI=1S/C12H14F3N3O2.Pd/c13-12(14,15)11(20)18-2-1-6-3-8(16)9(17)4-7(6)10(19)5-18;/h3-4,10,19H,1-2,5,16-17H2;
InChIKeySIWYOWJBZUKBJX-UHFFFAOYSA-N
MW395.68 g/mol
LogP0.83
Rot. Bonds

About 1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium

1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium (PubChem CID 87562100) has the molecular formula C12H14F3N3O2Pd and a molecular weight of 395.68 g/mol. Its IUPAC name is 1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium.

Molecular Properties

Compound Name1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium
PubChem CID87562100
Molecular FormulaC12H14F3N3O2Pd
Molecular Weight395.68 g/mol
Exact Mass395.01
IUPAC Name1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium
SMILESNc1cc2c(cc1N)C(O)CN(C(=O)C(F)(F)F)CC2.[Pd]
InChIInChI=1S/C12H14F3N3O2.Pd/c13-12(14,15)11(20)18-2-1-6-3-8(16)9(17)4-7(6)10(19)5-18;/h3-4,10,19H,1-2,5,16-17H2;
InChIKeySIWYOWJBZUKBJX-UHFFFAOYSA-N
XLogP0.83
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.68
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium?
The IUPAC name of 1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium (CID 87562100) is 1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium.
What is the SMILES notation for 1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium?
The canonical SMILES for 1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium is Nc1cc2c(cc1N)C(O)CN(C(=O)C(F)(F)F)CC2.[Pd].
What is the InChIKey of 1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium?
The InChIKey is SIWYOWJBZUKBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2.Pd/c13-12(14,15)11(20)18-2-1-6-3-8(16)9(17)4-7(6)10(19)5-18;/h3-4,10,19H,1-2,5,16-17H2;.
What are the key properties of 1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium?
1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium has a molecular weight of 395.68 g/mol, XLogP of 0.83, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-diamino-5-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone;palladium is sourced from PubChem (CID 87562100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).