1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone

C21H18F2N2O2S — CID 97352053

IUPAC1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(-c2cccc(F)c2)n1)N1CCC[C@@H](O)c2cc(F)ccc21
InChIInChI=1S/C21H18F2N2O2S/c22-14-4-1-3-13(9-14)21-24-16(12-28-21)11-20(27)25-8-2-5-19(26)17-10-15(23)6-7-18(17)25/h1,3-4,6-7,9-10,12,19,26H,2,5,8,11H2/t19-/m1/s1
InChIKeyRHSFSVRCJHPHOC-LJQANCHMSA-N
MW400.45 g/mol
LogP4.49
Rot. Bonds3

About 1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone

1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone (PubChem CID 97352053) has the molecular formula C21H18F2N2O2S and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
PubChem CID97352053
Molecular FormulaC21H18F2N2O2S
Molecular Weight400.45 g/mol
Exact Mass400.11
IUPAC Name1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
SMILESO=C(Cc1csc(-c2cccc(F)c2)n1)N1CCC[C@@H](O)c2cc(F)ccc21
InChIInChI=1S/C21H18F2N2O2S/c22-14-4-1-3-13(9-14)21-24-16(12-28-21)11-20(27)25-8-2-5-19(26)17-10-15(23)6-7-18(17)25/h1,3-4,6-7,9-10,12,19,26H,2,5,8,11H2/t19-/m1/s1
InChIKeyRHSFSVRCJHPHOC-LJQANCHMSA-N
XLogP4.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxamide
CID 94176937
1-(4-aminopiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119372925
(2S)-1-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-2-carboxylic acid
CID 129415522
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 120815553
N-cyclopentyl-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 26722000
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026607
N-cyclohexyl-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 17435272
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 120656620
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 30837593
N-(4-aminocyclohexyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 119474502
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 120805349
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78823529

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone (CID 97352053) is 1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone is O=C(Cc1csc(-c2cccc(F)c2)n1)N1CCC[C@@H](O)c2cc(F)ccc21.
What is the InChIKey of 1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is RHSFSVRCJHPHOC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H18F2N2O2S/c22-14-4-1-3-13(9-14)21-24-16(12-28-21)11-20(27)25-8-2-5-19(26)17-10-15(23)6-7-18(17)25/h1,3-4,6-7,9-10,12,19,26H,2,5,8,11H2/t19-/m1/s1.
What are the key properties of 1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone?
1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 400.45 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 97352053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).