5-(2-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 10449157

IUPAC5-(2-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(-c3ccccc3F)cc1C2O
InChIInChI=1S/C21H13FN2O/c22-19-7-2-1-5-16(19)14-10-18-20(24-12-14)9-8-15-13(11-23)4-3-6-17(15)21(18)25/h1-10,12,21,25H
InChIKeyYXYUWEOFQBCCPC-UHFFFAOYSA-N
MW328.35 g/mol
LogP4.32
Rot. Bonds1

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

5-(2-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 10449157) has the molecular formula C21H13FN2O and a molecular weight of 328.35 g/mol. Its IUPAC name is 5-(2-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-(2-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile
PubChem CID10449157
Molecular FormulaC21H13FN2O
Molecular Weight328.35 g/mol
Exact Mass328.10
IUPAC Name5-(2-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(-c3ccccc3F)cc1C2O
InChIInChI=1S/C21H13FN2O/c22-19-7-2-1-5-16(19)14-10-18-20(24-12-14)9-8-15-13(11-23)4-3-6-17(15)21(18)25/h1-10,12,21,25H
InChIKeyYXYUWEOFQBCCPC-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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-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-(2-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile (CID 10449157) is 5-(2-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-(2-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-(2-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(-c3ccccc3F)cc1C2O.
What is the InChIKey of 5-(2-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 YXYUWEOFQBCCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O/c22-19-7-2-1-5-16(19)14-10-18-20(24-12-14)9-8-15-13(11-23)4-3-6-17(15)21(18)25/h1-10,12,21,25H.
What are the key properties of 5-(2-fluorophenyl)-2-hydroxy-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-12-carbonitrile?
5-(2-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-(2-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 10449157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).