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

C21H18FN3O — CID 70213705

IUPAC3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C2CCCc3oc(-c4ccc(F)cn4)nc3C2)c1
InChIInChI=1S/C21H18FN3O/c1-13-7-14(11-23)9-16(8-13)15-3-2-4-20-19(10-15)25-21(26-20)18-6-5-17(22)12-24-18/h5-9,12,15H,2-4,10H2,1H3
InChIKeyXRFSNUZLNKEYBH-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.72
Rot. Bonds2

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

3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile (PubChem CID 70213705) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile
PubChem CID70213705
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(C2CCCc3oc(-c4ccc(F)cn4)nc3C2)c1
InChIInChI=1S/C21H18FN3O/c1-13-7-14(11-23)9-16(8-13)15-3-2-4-20-19(10-15)25-21(26-20)18-6-5-17(22)12-24-18/h5-9,12,15H,2-4,10H2,1H3
InChIKeyXRFSNUZLNKEYBH-UHFFFAOYSA-N
XLogP4.72
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile 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 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile?
The IUPAC name of 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile (CID 70213705) is 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile?
The canonical SMILES for 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile is Cc1cc(C#N)cc(C2CCCc3oc(-c4ccc(F)cn4)nc3C2)c1.
What is the InChIKey of 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile?
The InChIKey is XRFSNUZLNKEYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-13-7-14(11-23)9-16(8-13)15-3-2-4-20-19(10-15)25-21(26-20)18-6-5-17(22)12-24-18/h5-9,12,15H,2-4,10H2,1H3.
What are the key properties of 3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile?
3-[2-(5-fluoro-2-pyridinyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]oxazol-5-yl]-5-methylbenzonitrile has a molecular weight of 347.39 g/mol, XLogP of 4.72, 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-5-yl]-5-methylbenzonitrile is sourced from PubChem (CID 70213705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).