1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

C16H18F3NO3 — CID 15654604

IUPAC1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESC=CC1CN(C(=O)C(F)(F)F)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H18F3NO3/c1-4-10-9-20(15(21)16(17,18)19)6-5-11-7-13(22-2)14(23-3)8-12(10)11/h4,7-8,10H,1,5-6,9H2,2-3H3
InChIKeyPXAJORGKEHULMY-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.92
Rot. Bonds3

About 1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone

1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (PubChem CID 15654604) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
PubChem CID15654604
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
SMILESC=CC1CN(C(=O)C(F)(F)F)CCc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H18F3NO3/c1-4-10-9-20(15(21)16(17,18)19)6-5-11-7-13(22-2)14(23-3)8-12(10)11/h4,7-8,10H,1,5-6,9H2,2-3H3
InChIKeyPXAJORGKEHULMY-UHFFFAOYSA-N
XLogP2.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone (CID 15654604) is 1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is C=CC1CN(C(=O)C(F)(F)F)CCc2cc(OC)c(OC)cc21.
What is the InChIKey of 1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
The InChIKey is PXAJORGKEHULMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-4-10-9-20(15(21)16(17,18)19)6-5-11-7-13(22-2)14(23-3)8-12(10)11/h4,7-8,10H,1,5-6,9H2,2-3H3.
What are the key properties of 1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone?
1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone has a molecular weight of 329.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethenyl-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 15654604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).