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

C20H16FN3O — CID 58077213

IUPAC3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile
SMILESN#Cc1cccc(C2CCCc3nc(-c4ccc(F)cn4)oc3C2)c1
InChIInChI=1S/C20H16FN3O/c21-16-7-8-18(23-12-16)20-24-17-6-2-5-15(10-19(17)25-20)14-4-1-3-13(9-14)11-22/h1,3-4,7-9,12,15H,2,5-6,10H2
InChIKeyYASQDUKJGWVCIX-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.41
Rot. Bonds2

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

3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile (PubChem CID 58077213) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile
PubChem CID58077213
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile
SMILESN#Cc1cccc(C2CCCc3nc(-c4ccc(F)cn4)oc3C2)c1
InChIInChI=1S/C20H16FN3O/c21-16-7-8-18(23-12-16)20-24-17-6-2-5-15(10-19(17)25-20)14-4-1-3-13(9-14)11-22/h1,3-4,7-9,12,15H,2,5-6,10H2
InChIKeyYASQDUKJGWVCIX-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-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile?
The IUPAC name of 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile (CID 58077213) is 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile.
What is the SMILES notation for 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile?
The canonical SMILES for 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile is N#Cc1cccc(C2CCCc3nc(-c4ccc(F)cn4)oc3C2)c1.
What is the InChIKey of 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile?
The InChIKey is YASQDUKJGWVCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O/c21-16-7-8-18(23-12-16)20-24-17-6-2-5-15(10-19(17)25-20)14-4-1-3-13(9-14)11-22/h1,3-4,7-9,12,15H,2,5-6,10H2.
What are the key properties of 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile?
3-[2-(5-fluoro-2-pyridinyl)-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-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-7-yl]benzonitrile is sourced from PubChem (CID 58077213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).