(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

C28H24ClF6NO3 — CID 16660731

About (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

(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 (PubChem CID 16660731) has the molecular formula C28H24ClF6NO3 and a molecular weight of 571.95 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 16660731
• Molecular Formula: C28H24ClF6NO3
• Molecular Weight: 571.95 g/mol
• Exact Mass: 571.13
• IUPAC Name: (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
• SMILES: C[C@H](C(=O)N1C[C@@H](Oc2ccccc2Cl)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1
• InChI: InChI=1S/C28H24ClF6NO3/c1-17(18-7-3-2-4-8-18)25(37)36-16-21(39-24-10-6-5-9-22(24)29)13-11-19-15-20(12-14-23(19)36)26(38,27(30,31)32)28(33,34)35/h2-10,12,14-15,17,21,38H,11,13,16H2,1H3/t17-,21-/m0/s1
• InChIKey: WQUSRQJDHJUJJA-UWJYYQICSA-N
• XLogP: 7.18
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.95
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H](C(=O)N1C[C@@H](Oc2ccccc2Cl)CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21)c1ccccc1.

What is the InChIKey of (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?

The InChIKey is WQUSRQJDHJUJJA-UWJYYQICSA-N. The full InChI is InChI=1S/C28H24ClF6NO3/c1-17(18-7-3-2-4-8-18)25(37)36-16-21(39-24-10-6-5-9-22(24)29)13-11-19-15-20(12-14-23(19)36)26(38,27(30,31)32)28(33,34)35/h2-10,12,14-15,17,21,38H,11,13,16H2,1H3/t17-,21-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 571.95 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 16660731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).