5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile

C21H13FN2O — CID 10065071

IUPAC5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESN#Cc1cccc2c1C=Cc1ncc(-c3ccc(F)cc3)cc1C2O
InChIInChI=1S/C21H13FN2O/c22-16-6-4-13(5-7-16)15-10-19-20(24-12-15)9-8-17-14(11-23)2-1-3-18(17)21(19)25/h1-10,12,21,25H
InChIKeyQOYHMZPKKZKCJO-UHFFFAOYSA-N
MW328.35 g/mol
LogP4.32
Rot. Bonds1

About 5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile

5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (PubChem CID 10065071) has the molecular formula C21H13FN2O and a molecular weight of 328.35 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
PubChem CID10065071
Molecular FormulaC21H13FN2O
Molecular Weight328.35 g/mol
Exact Mass328.10
IUPAC Name5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
SMILESN#Cc1cccc2c1C=Cc1ncc(-c3ccc(F)cc3)cc1C2O
InChIInChI=1S/C21H13FN2O/c22-16-6-4-13(5-7-16)15-10-19-20(24-12-15)9-8-17-14(11-23)2-1-3-18(17)21(19)25/h1-10,12,21,25H
InChIKeyQOYHMZPKKZKCJO-UHFFFAOYSA-N
XLogP4.32
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The IUPAC name of 5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (CID 10065071) is 5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile.
What is the SMILES notation for 5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The canonical SMILES for 5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is N#Cc1cccc2c1C=Cc1ncc(-c3ccc(F)cc3)cc1C2O.
What is the InChIKey of 5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
The InChIKey is QOYHMZPKKZKCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O/c22-16-6-4-13(5-7-16)15-10-19-20(24-12-15)9-8-17-14(11-23)2-1-3-18(17)21(19)25/h1-10,12,21,25H.
What are the key properties of 5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile has a molecular weight of 328.35 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile is sourced from PubChem (CID 10065071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).