3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile

C17H15FN2O — CID 136530374

IUPAC3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(O)c3ccccc3C2)c(F)c1
InChIInChI=1S/C17H15FN2O/c18-15-9-12(10-19)5-6-16(15)20-8-7-17(21)14-4-2-1-3-13(14)11-20/h1-6,9,17,21H,7-8,11H2
InChIKeyYUGFHJBGFVLPDG-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.14
Rot. Bonds1

About 3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile

3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile (PubChem CID 136530374) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile
PubChem CID136530374
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(O)c3ccccc3C2)c(F)c1
InChIInChI=1S/C17H15FN2O/c18-15-9-12(10-19)5-6-16(15)20-8-7-17(21)14-4-2-1-3-13(14)11-20/h1-6,9,17,21H,7-8,11H2
InChIKeyYUGFHJBGFVLPDG-UHFFFAOYSA-N
XLogP3.14
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-2-(2-fluoro-4-nitrophenyl)-1,3,4,5-tetrahydro-2-benzazepin-5-ol
CID 97261554
3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678508
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
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3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile
CID 146108544
3-fluoro-4-(2-phenylpyrrolidin-1-yl)benzonitrile
CID 133333698
4-(3,4-dihydro-2H-quinolin-1-yl)-3-fluorobenzonitrile
CID 43657235
4-(1,3-dihydroisoindol-2-yl)-3,5-difluorobenzonitrile
CID 78945837
1-(4-cyano-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656955
4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 798190

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile (CID 136530374) is 3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile is N#Cc1ccc(N2CCC(O)c3ccccc3C2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile?
The InChIKey is YUGFHJBGFVLPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c18-15-9-12(10-19)5-6-16(15)20-8-7-17(21)14-4-2-1-3-13(14)11-20/h1-6,9,17,21H,7-8,11H2.
What are the key properties of 3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile?
3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile has a molecular weight of 282.32 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile is sourced from PubChem (CID 136530374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).