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

C18H15F6NO2S — CID 58857201

IUPAC[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C18H15F6NO2S/c19-17(20,21)16(27,18(22,23)24)12-6-7-13-11(10-12)4-1-2-8-25(13)15(26)14-5-3-9-28-14/h3,5-7,9-10,27H,1-2,4,8H2
InChIKeyAGNDMGQAJFGOFA-UHFFFAOYSA-N
MW423.38 g/mol
LogP5.04
Rot. Bonds2

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

[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone (PubChem CID 58857201) has the molecular formula C18H15F6NO2S and a molecular weight of 423.38 g/mol. Its IUPAC name is [7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone
PubChem CID58857201
Molecular FormulaC18H15F6NO2S
Molecular Weight423.38 g/mol
Exact Mass423.07
IUPAC Name[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C18H15F6NO2S/c19-17(20,21)16(27,18(22,23)24)12-6-7-13-11(10-12)4-1-2-8-25(13)15(26)14-5-3-9-28-14/h3,5-7,9-10,27H,1-2,4,8H2
InChIKeyAGNDMGQAJFGOFA-UHFFFAOYSA-N
XLogP5.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
(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
(7-pyrrolidin-1-yl-3,4-dihydro-2H-quinolin-1-yl)-thiophen-2-ylmethanone
CID 110359613
N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 27555225
N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 27555251
4-fluoro-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 7498891
[(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
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
(5-chlorothiophen-2-yl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840933
N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-ene-1-sulfonamide
CID 7498895
(7-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-thiophen-2-ylmethanone
CID 51106151

Frequently Asked Questions

What is the IUPAC name of [7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [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) is [7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of [7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is AGNDMGQAJFGOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F6NO2S/c19-17(20,21)16(27,18(22,23)24)12-6-7-13-11(10-12)4-1-2-8-25(13)15(26)14-5-3-9-28-14/h3,5-7,9-10,27H,1-2,4,8H2.
What are the key properties of [7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone?
[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 423.38 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 58857201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).