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

C22H19F6NO2 — CID 58857265

IUPAC7-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
SMILESO=C(C1Cc2ccccc21)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C22H19F6NO2/c23-21(24,25)20(31,22(26,27)28)15-8-9-18-14(11-15)6-3-4-10-29(18)19(30)17-12-13-5-1-2-7-16(13)17/h1-2,5,7-9,11,17,31H,3-4,6,10,12H2
InChIKeyPQGXJDRJUYDAHV-UHFFFAOYSA-N
MW443.39 g/mol
LogP5.01
Rot. Bonds2

About 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

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 (PubChem CID 58857265) has the molecular formula C22H19F6NO2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID58857265
Molecular FormulaC22H19F6NO2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name7-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
SMILESO=C(C1Cc2ccccc21)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C22H19F6NO2/c23-21(24,25)20(31,22(26,27)28)15-8-9-18-14(11-15)6-3-4-10-29(18)19(30)17-12-13-5-1-2-7-16(13)17/h1-2,5,7-9,11,17,31H,3-4,6,10,12H2
InChIKeyPQGXJDRJUYDAHV-UHFFFAOYSA-N
XLogP5.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

(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-(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
(5-amino-2,3-dihydroindol-1-yl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
CID 66394913
[(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
(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
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-(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
2-phenyl-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 59344774
oxan-4-yl-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 52572016
2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 59344805
2-(1-cyclohexa-2,4-dien-1-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20704026
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C1Cc2ccccc21)N1CCCCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 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?
The InChIKey is PQGXJDRJUYDAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO2/c23-21(24,25)20(31,22(26,27)28)15-8-9-18-14(11-15)6-3-4-10-29(18)19(30)17-12-13-5-1-2-7-16(13)17/h1-2,5,7-9,11,17,31H,3-4,6,10,12H2.
What are the key properties of 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?
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 has a molecular weight of 443.39 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58857265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).