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

C21H25F4NO2 — CID 59344804

IUPAC2-[(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
SMILESO=C(CC1C[C@H]2CC[C@@H]1C2)N1CCCCc2cc(C(O)(F)C(F)(F)F)ccc21
InChIInChI=1S/C21H25F4NO2/c22-20(28,21(23,24)25)17-6-7-18-15(11-17)3-1-2-8-26(18)19(27)12-16-10-13-4-5-14(16)9-13/h6-7,11,13-14,16,28H,1-5,8-10,12H2/t13-,14+,16?,20?/m0/s1
InChIKeyLUGVZVORSPUYAU-VNCCEEBVSA-N
MW399.43 g/mol
LogP4.86
Rot. Bonds3

About 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

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 (PubChem CID 59344804) has the molecular formula C21H25F4NO2 and a molecular weight of 399.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID59344804
Molecular FormulaC21H25F4NO2
Molecular Weight399.43 g/mol
Exact Mass399.18
IUPAC Name2-[(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
SMILESO=C(CC1C[C@H]2CC[C@@H]1C2)N1CCCCc2cc(C(O)(F)C(F)(F)F)ccc21
InChIInChI=1S/C21H25F4NO2/c22-20(28,21(23,24)25)17-6-7-18-15(11-17)3-1-2-8-26(18)19(27)12-16-10-13-4-5-14(16)9-13/h6-7,11,13-14,16,28H,1-5,8-10,12H2/t13-,14+,16?,20?/m0/s1
InChIKeyLUGVZVORSPUYAU-VNCCEEBVSA-N
XLogP4.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 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 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
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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 98773902
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
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,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079735
[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
1-(6-amino-3,4-dihydro-2H-quinolin-1-yl)-2-cyclobutylethanone
CID 103161499
oxan-4-yl-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 52572016
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-[7-(1,1,1,3-tetrafluoro-2-hydroxybut-3-en-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanone
CID 89362328
N-(3-ethyl-2-bicyclo[3.2.1]octanyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 142912156

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC1C[C@H]2CC[C@@H]1C2)N1CCCCc2cc(C(O)(F)C(F)(F)F)ccc21.
What is the InChIKey of 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?
The InChIKey is LUGVZVORSPUYAU-VNCCEEBVSA-N. The full InChI is InChI=1S/C21H25F4NO2/c22-20(28,21(23,24)25)17-6-7-18-15(11-17)3-1-2-8-26(18)19(27)12-16-10-13-4-5-14(16)9-13/h6-7,11,13-14,16,28H,1-5,8-10,12H2/t13-,14+,16?,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 399.43 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59344804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).