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

C21H18FN3O2S — CID 4890630

IUPAC3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1cccc(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)c1
InChIInChI=1S/C21H18FN3O2S/c1-27-15-6-4-5-14(9-15)16-10-20(26)25-12-24(13-28-21(25)17(16)11-23)19-8-3-2-7-18(19)22/h2-9,16H,10,12-13H2,1H3
InChIKeyFDWMRCIVFWUQKG-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.05
Rot. Bonds3

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

3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4890630) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4890630
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1cccc(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)c1
InChIInChI=1S/C21H18FN3O2S/c1-27-15-6-4-5-14(9-15)16-10-20(26)25-12-24(13-28-21(25)17(16)11-23)19-8-3-2-7-18(19)22/h2-9,16H,10,12-13H2,1H3
InChIKeyFDWMRCIVFWUQKG-UHFFFAOYSA-N
XLogP4.05
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile 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-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4890630) is 3-(2-fluorophenyl)-8-(3-methoxyphenyl)-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-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1cccc(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)c1.
What is the InChIKey of 3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is FDWMRCIVFWUQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-27-15-6-4-5-14(9-15)16-10-20(26)25-12-24(13-28-21(25)17(16)11-23)19-8-3-2-7-18(19)22/h2-9,16H,10,12-13H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 395.46 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 4890630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).