(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

C22H21F6NO3 — CID 58857163

IUPAC(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
SMILESC[C@H](C(=O)N1C[C@H](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/t13-,17+/m0/s1
InChIKeyQOFHLVSJPAXODW-SUMWQHHRSA-N
MW461.40 g/mol
LogP4.44
Rot. Bonds3

About (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

(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 (PubChem CID 58857163) has the molecular formula C22H21F6NO3 and a molecular weight of 461.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58857163
Molecular FormulaC22H21F6NO3
Molecular Weight461.40 g/mol
Exact Mass461.14
IUPAC Name(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
SMILESC[C@H](C(=O)N1C[C@H](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/t13-,17+/m0/s1
InChIKeyQOFHLVSJPAXODW-SUMWQHHRSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C(=O)N1C[C@H](O)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is QOFHLVSJPAXODW-SUMWQHHRSA-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/t13-,17+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 58857163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).