(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

C22H21F6NO2 — CID 16659899

IUPAC(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
SMILESC[C@H](C(=O)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1
InChIInChI=1S/C22H21F6NO2/c1-14(15-7-3-2-4-8-15)19(30)29-12-6-5-9-16-13-17(10-11-18(16)29)20(31,21(23,24)25)22(26,27)28/h2-4,7-8,10-11,13-14,31H,5-6,9,12H2,1H3/t14-/m0/s1
InChIKeyVMYFWHNWAARSIT-AWEZNQCLSA-N
MW445.40 g/mol
LogP5.47
Rot. Bonds3

About (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

(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 (PubChem CID 16659899) has the molecular formula C22H21F6NO2 and a molecular weight of 445.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16659899
Molecular FormulaC22H21F6NO2
Molecular Weight445.40 g/mol
Exact Mass445.15
IUPAC Name(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
SMILESC[C@H](C(=O)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1
InChIInChI=1S/C22H21F6NO2/c1-14(15-7-3-2-4-8-15)19(30)29-12-6-5-9-16-13-17(10-11-18(16)29)20(31,21(23,24)25)22(26,27)28/h2-4,7-8,10-11,13-14,31H,5-6,9,12H2,1H3/t14-/m0/s1
InChIKeyVMYFWHNWAARSIT-AWEZNQCLSA-N
XLogP5.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

[(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
(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
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
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)-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-[(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
7-bicyclo[4.2.0]octa-1,3,5-trienyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone
CID 58857265
[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone
CID 58857201
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-[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-(1,3-dichloro-1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-phenylethanone
CID 58857211

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C(=O)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is VMYFWHNWAARSIT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F6NO2/c1-14(15-7-3-2-4-8-15)19(30)29-12-6-5-9-16-13-17(10-11-18(16)29)20(31,21(23,24)25)22(26,27)28/h2-4,7-8,10-11,13-14,31H,5-6,9,12H2,1H3/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.40 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 16659899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).