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

C22H20ClF4NO2 — CID 89362328

IUPAC2-(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
SMILESC=C(F)C(O)(c1ccc2c(c1)CCCCN2C(=O)Cc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H20ClF4NO2/c1-14(24)21(30,22(25,26)27)17-8-9-19-16(13-17)6-2-3-10-28(19)20(29)12-15-5-4-7-18(23)11-15/h4-5,7-9,11,13,30H,1-3,6,10,12H2
InChIKeyAOUWSADMODDRDQ-UHFFFAOYSA-N
MW441.85 g/mol
LogP5.49
Rot. Bonds4

About 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

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 (PubChem CID 89362328) has the molecular formula C22H20ClF4NO2 and a molecular weight of 441.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID89362328
Molecular FormulaC22H20ClF4NO2
Molecular Weight441.85 g/mol
Exact Mass441.11
IUPAC Name2-(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
SMILESC=C(F)C(O)(c1ccc2c(c1)CCCCN2C(=O)Cc1cccc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H20ClF4NO2/c1-14(24)21(30,22(25,26)27)17-8-9-19-16(13-17)6-2-3-10-28(19)20(29)12-15-5-4-7-18(23)11-15/h4-5,7-9,11,13,30H,1-3,6,10,12H2
InChIKeyAOUWSADMODDRDQ-UHFFFAOYSA-N
XLogP5.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.85
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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-(2-methoxyphenyl)-1-[7-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 59344805
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
2-(3-bromophenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 100699588
(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
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
2-(3-chlorophenyl)-1-[4-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 110709401
3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide
CID 142580111
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
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-methyl-3H-indol-2-one
CID 110768320

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(F)C(O)(c1ccc2c(c1)CCCCN2C(=O)Cc1cccc(Cl)c1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is AOUWSADMODDRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4NO2/c1-14(24)21(30,22(25,26)27)17-8-9-19-16(13-17)6-2-3-10-28(19)20(29)12-15-5-4-7-18(23)11-15/h4-5,7-9,11,13,30H,1-3,6,10,12H2.
What are the key properties of 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?
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 has a molecular weight of 441.85 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89362328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).