1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one

C22H21F6NO3 — CID 73301173

IUPAC1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
SMILESCC(C(=O)N1CC(O)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1
InChIInChI=1S/C22H21F6NO3/c1-13(14-5-3-2-4-6-14)19(31)29-12-17(30)9-7-15-11-16(8-10-18(15)29)20(32,21(23,24)25)22(26,27)28/h2-6,8,10-11,13,17,30,32H,7,9,12H2,1H3
InChIKeyQOFHLVSJPAXODW-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.44
Rot. Bonds3

About 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one

1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one (PubChem CID 73301173) has the molecular formula C22H21F6NO3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
PubChem CID73301173
Molecular FormulaC22H21F6NO3
Molecular Weight461.40 g/mol
Exact Mass461.14
IUPAC Name1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
SMILESCC(C(=O)N1CC(O)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1
InChIInChI=1S/C22H21F6NO3/c1-13(14-5-3-2-4-6-14)19(31)29-12-17(30)9-7-15-11-16(8-10-18(15)29)20(32,21(23,24)25)22(26,27)28/h2-6,8,10-11,13,17,30,32H,7,9,12H2,1H3
InChIKeyQOFHLVSJPAXODW-UHFFFAOYSA-N
XLogP4.44
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one with MolForge

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Related Compounds

(2S)-1-[(3R)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 58857163
(2S)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 16660567
(2S)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 16659899
1-[3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 73301139
(2S)-1-[(3S)-3-(2-chlorophenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 16660731
(2S)-1-[(3S)-3-(2,5-dimethylphenoxy)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 58857202
1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 73301172
1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-[6-(trifluoromethyl)pyrimidin-4-yl]oxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one
CID 73301141
[1,1,1,3,3,3-hexafluoro-2-[(3S)-3-(4-methoxyphenoxy)-1-[(2S)-2-phenylpropanoyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]propan-2-yl] (2S)-2-phenylpropanoate
CID 87547159
[2-[3-(3-chlorophenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepin-7-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 2-phenylpropanoate
CID 87546322
[(1S)-2-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 58857267
3-(3-methoxyphenoxy)-1-(2-phenylpropanoyl)-2,3,4,5-tetrahydro-1-benzazepine-7-carboxylic acid
CID 68718643

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one (CID 73301173) is 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one is CC(C(=O)N1CC(O)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1.
What is the InChIKey of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
The InChIKey is QOFHLVSJPAXODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO3/c1-13(14-5-3-2-4-6-14)19(31)29-12-17(30)9-7-15-11-16(8-10-18(15)29)20(32,21(23,24)25)22(26,27)28/h2-6,8,10-11,13,17,30,32H,7,9,12H2,1H3.
What are the key properties of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one?
1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one has a molecular weight of 461.40 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 73301173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).