4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile

C17H17FN2O — CID 107906614

IUPAC4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1Cn1cc2c(c1)C(O)CCCC2
InChIInChI=1S/C17H17FN2O/c18-15-6-5-12(8-19)14(7-15)10-20-9-13-3-1-2-4-17(21)16(13)11-20/h5-7,9,11,17,21H,1-4,10H2
InChIKeyQTPVYZDIERCJPQ-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.31
Rot. Bonds2

About 4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile

4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile (PubChem CID 107906614) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile
PubChem CID107906614
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1Cn1cc2c(c1)C(O)CCCC2
InChIInChI=1S/C17H17FN2O/c18-15-6-5-12(8-19)14(7-15)10-20-9-13-3-1-2-4-17(21)16(13)11-20/h5-7,9,11,17,21H,1-4,10H2
InChIKeyQTPVYZDIERCJPQ-UHFFFAOYSA-N
XLogP3.31
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile (CID 107906614) is 4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile is N#Cc1ccc(F)cc1Cn1cc2c(c1)C(O)CCCC2.
What is the InChIKey of 4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile?
The InChIKey is QTPVYZDIERCJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-15-6-5-12(8-19)14(7-15)10-20-9-13-3-1-2-4-17(21)16(13)11-20/h5-7,9,11,17,21H,1-4,10H2.
What are the key properties of 4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile?
4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 107906614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).