1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone

C20H22FNO3 — CID 11772273

IUPAC1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2ccc(OCc3cccc(F)c3)cc2CC1
InChIInChI=1S/C20H22FNO3/c1-24-14-20(23)22-9-7-16-5-6-19(12-17(16)8-10-22)25-13-15-3-2-4-18(21)11-15/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyLYMLYRQEEYXWLT-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.98
Rot. Bonds5

About 1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone

1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone (PubChem CID 11772273) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone
PubChem CID11772273
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCc2ccc(OCc3cccc(F)c3)cc2CC1
InChIInChI=1S/C20H22FNO3/c1-24-14-20(23)22-9-7-16-5-6-19(12-17(16)8-10-22)25-13-15-3-2-4-18(21)11-15/h2-6,11-12H,7-10,13-14H2,1H3
InChIKeyLYMLYRQEEYXWLT-UHFFFAOYSA-N
XLogP2.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone?
The IUPAC name of 1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone (CID 11772273) is 1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone?
The canonical SMILES for 1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone is COCC(=O)N1CCc2ccc(OCc3cccc(F)c3)cc2CC1.
What is the InChIKey of 1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone?
The InChIKey is LYMLYRQEEYXWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-24-14-20(23)22-9-7-16-5-6-19(12-17(16)8-10-22)25-13-15-3-2-4-18(21)11-15/h2-6,11-12H,7-10,13-14H2,1H3.
What are the key properties of 1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone?
1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone has a molecular weight of 343.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(3-fluorophenyl)methoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-methoxyethanone is sourced from PubChem (CID 11772273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).