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

C22H19F6NO4 — CID 58857169

IUPAC2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C22H19F6NO4/c23-21(24,25)20(31,22(26,27)28)15-5-6-16-14(11-15)3-1-2-8-29(16)19(30)10-13-4-7-17-18(9-13)33-12-32-17/h4-7,9,11,31H,1-3,8,10,12H2
InChIKeyJZWUSODVNYTLBI-UHFFFAOYSA-N
MW475.39 g/mol
LogP4.64
Rot. Bonds3

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

2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (PubChem CID 58857169) has the molecular formula C22H19F6NO4 and a molecular weight of 475.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
PubChem CID58857169
Molecular FormulaC22H19F6NO4
Molecular Weight475.39 g/mol
Exact Mass475.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C22H19F6NO4/c23-21(24,25)20(31,22(26,27)28)15-5-6-16-14(11-15)3-1-2-8-29(16)19(30)10-13-4-7-17-18(9-13)33-12-32-17/h4-7,9,11,31H,1-3,8,10,12H2
InChIKeyJZWUSODVNYTLBI-UHFFFAOYSA-N
XLogP4.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
2-phenyl-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 59344774
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
2-(3-chlorophenyl)-1-[7-(1,1,1,3-tetrafluoro-2-hydroxybut-3-en-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 89362328
1-[2-[2-(1,3-benzodioxol-5-yl)acetyl]pyrazolidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 3727599
2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 59344805
[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
(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
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
(3-chloro-2,6-difluorophenyl)-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methanone
CID 16661200
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7123197
[(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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (CID 58857169) is 2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The InChIKey is JZWUSODVNYTLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO4/c23-21(24,25)20(31,22(26,27)28)15-5-6-16-14(11-15)3-1-2-8-29(16)19(30)10-13-4-7-17-18(9-13)33-12-32-17/h4-7,9,11,31H,1-3,8,10,12H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone has a molecular weight of 475.39 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is sourced from PubChem (CID 58857169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).