3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile

C20H16FN3O — CID 58076911

IUPAC3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile
SMILESN#Cc1cc(F)cc(C2CCCc3nc(-c4ccccn4)oc3C2)c1
InChIInChI=1S/C20H16FN3O/c21-16-9-13(12-22)8-15(10-16)14-4-3-6-17-19(11-14)25-20(24-17)18-5-1-2-7-23-18/h1-2,5,7-10,14H,3-4,6,11H2
InChIKeyHBPHRRZUZFNHCE-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.41
Rot. Bonds2

About 3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile

3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile (PubChem CID 58076911) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile
PubChem CID58076911
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile
SMILESN#Cc1cc(F)cc(C2CCCc3nc(-c4ccccn4)oc3C2)c1
InChIInChI=1S/C20H16FN3O/c21-16-9-13(12-22)8-15(10-16)14-4-3-6-17-19(11-14)25-20(24-17)18-5-1-2-7-23-18/h1-2,5,7-10,14H,3-4,6,11H2
InChIKeyHBPHRRZUZFNHCE-UHFFFAOYSA-N
XLogP4.41
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile?
The IUPAC name of 3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile (CID 58076911) is 3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile?
The canonical SMILES for 3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile is N#Cc1cc(F)cc(C2CCCc3nc(-c4ccccn4)oc3C2)c1.
What is the InChIKey of 3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile?
The InChIKey is HBPHRRZUZFNHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O/c21-16-9-13(12-22)8-15(10-16)14-4-3-6-17-19(11-14)25-20(24-17)18-5-1-2-7-23-18/h1-2,5,7-10,14H,3-4,6,11H2.
What are the key properties of 3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile?
3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile has a molecular weight of 333.37 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(2-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl)benzonitrile is sourced from PubChem (CID 58076911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).