1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one

C21H21F2NO2 — CID 166221666

IUPAC1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)C(F)(F)Cc1ccccc1)CC2
InChIInChI=1S/C21H21F2NO2/c1-15(25)18-8-7-17-9-11-24(12-10-19(17)13-18)20(26)21(22,23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyQWTXNNKDPFBQKJ-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.69
Rot. Bonds4

About 1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one

1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one (PubChem CID 166221666) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one
PubChem CID166221666
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)C(F)(F)Cc1ccccc1)CC2
InChIInChI=1S/C21H21F2NO2/c1-15(25)18-8-7-17-9-11-24(12-10-19(17)13-18)20(26)21(22,23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyQWTXNNKDPFBQKJ-UHFFFAOYSA-N
XLogP3.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one?
The IUPAC name of 1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one (CID 166221666) is 1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one.
What is the SMILES notation for 1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one?
The canonical SMILES for 1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one is CC(=O)c1ccc2c(c1)CCN(C(=O)C(F)(F)Cc1ccccc1)CC2.
What is the InChIKey of 1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one?
The InChIKey is QWTXNNKDPFBQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-15(25)18-8-7-17-9-11-24(12-10-19(17)13-18)20(26)21(22,23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of 1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one?
1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one has a molecular weight of 357.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-acetyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2-difluoro-3-phenylpropan-1-one is sourced from PubChem (CID 166221666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).