1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C19H14ClF3N2O — CID 59787357

IUPAC1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Cl)c(C#Cc3cccnc3)c2CC1)C(F)(F)F
InChIInChI=1S/C19H14ClF3N2O/c20-17-6-4-14-7-10-25(18(26)19(21,22)23)11-8-15(14)16(17)5-3-13-2-1-9-24-12-13/h1-2,4,6,9,12H,7-8,10-11H2
InChIKeyULGOQBIFXBINTA-UHFFFAOYSA-N
MW378.78 g/mol
LogP3.62
Rot. Bonds

About 1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 59787357) has the molecular formula C19H14ClF3N2O and a molecular weight of 378.78 g/mol. Its IUPAC name is 1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
PubChem CID59787357
Molecular FormulaC19H14ClF3N2O
Molecular Weight378.78 g/mol
Exact Mass378.07
IUPAC Name1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Cl)c(C#Cc3cccnc3)c2CC1)C(F)(F)F
InChIInChI=1S/C19H14ClF3N2O/c20-17-6-4-14-7-10-25(18(26)19(21,22)23)11-8-15(14)16(17)5-3-13-2-1-9-24-12-13/h1-2,4,6,9,12H,7-8,10-11H2
InChIKeyULGOQBIFXBINTA-UHFFFAOYSA-N
XLogP3.62
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 59787357) is 1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is O=C(N1CCc2ccc(Cl)c(C#Cc3cccnc3)c2CC1)C(F)(F)F.
What is the InChIKey of 1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is ULGOQBIFXBINTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O/c20-17-6-4-14-7-10-25(18(26)19(21,22)23)11-8-15(14)16(17)5-3-13-2-1-9-24-12-13/h1-2,4,6,9,12H,7-8,10-11H2.
What are the key properties of 1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?
1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 378.78 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-6-(2-pyridin-3-ylethynyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 59787357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).