3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C21H18FN3OS — CID 20857681

IUPAC3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccccc1C1CC(=O)N2CN(c3ccccc3F)CSC2=C1C#N
InChIInChI=1S/C21H18FN3OS/c1-14-6-2-3-7-15(14)16-10-20(26)25-12-24(13-27-21(25)17(16)11-23)19-9-5-4-8-18(19)22/h2-9,16H,10,12-13H2,1H3
InChIKeyVWYBTJCIPJTXGY-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.35
Rot. Bonds2

About 3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857681) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857681
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCc1ccccc1C1CC(=O)N2CN(c3ccccc3F)CSC2=C1C#N
InChIInChI=1S/C21H18FN3OS/c1-14-6-2-3-7-15(14)16-10-20(26)25-12-24(13-27-21(25)17(16)11-23)19-9-5-4-8-18(19)22/h2-9,16H,10,12-13H2,1H3
InChIKeyVWYBTJCIPJTXGY-UHFFFAOYSA-N
XLogP4.35
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857681) is 3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is Cc1ccccc1C1CC(=O)N2CN(c3ccccc3F)CSC2=C1C#N.
What is the InChIKey of 3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is VWYBTJCIPJTXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c1-14-6-2-3-7-15(14)16-10-20(26)25-12-24(13-27-21(25)17(16)11-23)19-9-5-4-8-18(19)22/h2-9,16H,10,12-13H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 379.46 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-8-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).