2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

C21H21F4NO3 — CID 59344805

IUPAC2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCCCc2cc(C(O)(F)C(F)(F)F)ccc21
InChIInChI=1S/C21H21F4NO3/c1-29-18-8-3-2-7-15(18)13-19(27)26-11-5-4-6-14-12-16(9-10-17(14)26)20(22,28)21(23,24)25/h2-3,7-10,12,28H,4-6,11,13H2,1H3
InChIKeyDFISVKHFWJEIAB-UHFFFAOYSA-N
MW411.40 g/mol
LogP4.28
Rot. Bonds4

About 2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone

2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (PubChem CID 59344805) has the molecular formula C21H21F4NO3 and a molecular weight of 411.40 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
PubChem CID59344805
Molecular FormulaC21H21F4NO3
Molecular Weight411.40 g/mol
Exact Mass411.15
IUPAC Name2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCCCc2cc(C(O)(F)C(F)(F)F)ccc21
InChIInChI=1S/C21H21F4NO3/c1-29-18-8-3-2-7-15(18)13-19(27)26-11-5-4-6-14-12-16(9-10-17(14)26)20(22,28)21(23,24)25/h2-3,7-10,12,28H,4-6,11,13H2,1H3
InChIKeyDFISVKHFWJEIAB-UHFFFAOYSA-N
XLogP4.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 59344774
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-[(1R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 59344804
2-(5-acetyl-2-methoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 43024576
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
N-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]-1-(2-methoxyphenyl)methanesulfonamide
CID 43955817
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(2,3,4-trimethoxyphenyl)ethanone
CID 18122079
1-(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110737728
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 109000642
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
(3,4-dimethoxyphenyl)-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 31840202
(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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone (CID 59344805) is 2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is COc1ccccc1CC(=O)N1CCCCc2cc(C(O)(F)C(F)(F)F)ccc21.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
The InChIKey is DFISVKHFWJEIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO3/c1-29-18-8-3-2-7-15(18)13-19(27)26-11-5-4-6-14-12-16(9-10-17(14)26)20(22,28)21(23,24)25/h2-3,7-10,12,28H,4-6,11,13H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone?
2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone has a molecular weight of 411.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone is sourced from PubChem (CID 59344805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).