2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

C28H24ClF6NO4 — CID 16661343

About 2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (PubChem CID 16661343) has the molecular formula C28H24ClF6NO4 and a molecular weight of 587.94 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
• PubChem CID: 16661343
• Molecular Formula: C28H24ClF6NO4
• Molecular Weight: 587.94 g/mol
• Exact Mass: 587.13
• IUPAC Name: 2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
• SMILES: COc1cccc(O[C@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)Cc3cccc(Cl)c3)C2)c1
• InChI: InChI=1S/C28H24ClF6NO4/c1-39-21-6-3-7-22(15-21)40-23-10-8-18-14-19(26(38,27(30,31)32)28(33,34)35)9-11-24(18)36(16-23)25(37)13-17-4-2-5-20(29)12-17/h2-7,9,11-12,14-15,23,38H,8,10,13,16H2,1H3/t23-/m0/s1
• InChIKey: WRVFUOBLQJHFBG-QHCPKHFHSA-N
• XLogP: 6.63
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.94
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?

The IUPAC name of 2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (CID 16661343) is 2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.

What is the SMILES notation for 2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?

The canonical SMILES for 2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is COc1cccc(O[C@H]2CCc3cc(C(O)(C(F)(F)F)C(F)(F)F)ccc3N(C(=O)Cc3cccc(Cl)c3)C2)c1.

What is the InChIKey of 2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?

The InChIKey is WRVFUOBLQJHFBG-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H24ClF6NO4/c1-39-21-6-3-7-22(15-21)40-23-10-8-18-14-19(26(38,27(30,31)32)28(33,34)35)9-11-24(18)36(16-23)25(37)13-17-4-2-5-20(29)12-17/h2-7,9,11-12,14-15,23,38H,8,10,13,16H2,1H3/t23-/m0/s1.

What are the key properties of 2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?

2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone has a molecular weight of 587.94 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-1-[(3S)-7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-(3-methoxyphenoxy)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is sourced from PubChem (CID 16661343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).