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

C17H17FN2O — CID 83209644

IUPAC3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile
SMILESN#Cc1cc(F)cc(Cn2cc3c(c2)C(O)CCCC3)c1
InChIInChI=1S/C17H17FN2O/c18-15-6-12(8-19)5-13(7-15)9-20-10-14-3-1-2-4-17(21)16(14)11-20/h5-7,10-11,17,21H,1-4,9H2
InChIKeyNPMQJJWNZFOAEC-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.31
Rot. Bonds2

About 3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile

3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile (PubChem CID 83209644) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile
PubChem CID83209644
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile
SMILESN#Cc1cc(F)cc(Cn2cc3c(c2)C(O)CCCC3)c1
InChIInChI=1S/C17H17FN2O/c18-15-6-12(8-19)5-13(7-15)9-20-10-14-3-1-2-4-17(21)16(14)11-20/h5-7,10-11,17,21H,1-4,9H2
InChIKeyNPMQJJWNZFOAEC-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

Analyze 3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile 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

CID 59205199
CID 59205199
CID 59205217
CID 59205217
CID 67155023
CID 67155023
CID 68513382
CID 68513382
CID 68514217
CID 68514217
CID 68515556
CID 68515556
CID 118377692
CID 118377692
CID 118930065
CID 118930065
CID 66397420
CID 66397420
CID 79097190
CID 79097190
CID 79097598
CID 79097598
CID 79101912
CID 79101912

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile (CID 83209644) is 3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile is N#Cc1cc(F)cc(Cn2cc3c(c2)C(O)CCCC3)c1.
What is the InChIKey of 3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile?
The InChIKey is NPMQJJWNZFOAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-15-6-12(8-19)5-13(7-15)9-20-10-14-3-1-2-4-17(21)16(14)11-20/h5-7,10-11,17,21H,1-4,9H2.
What are the key properties of 3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile?
3-fluoro-5-[(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 3-fluoro-5-[(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)methyl]benzonitrile is sourced from PubChem (CID 83209644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).