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

C20H15F2N3OS — CID 20857927

IUPAC3-(2-fluorophenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccccc3F)CN2C(=O)CC1c1cccc(F)c1
InChIInChI=1S/C20H15F2N3OS/c21-14-5-3-4-13(8-14)15-9-19(26)25-11-24(12-27-20(25)16(15)10-23)18-7-2-1-6-17(18)22/h1-8,15H,9,11-12H2
InChIKeyYUJIKPIWPUCONL-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.18
Rot. Bonds2

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

3-(2-fluorophenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20857927) has the molecular formula C20H15F2N3OS and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(2-fluorophenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20857927
Molecular FormulaC20H15F2N3OS
Molecular Weight383.42 g/mol
Exact Mass383.09
IUPAC Name3-(2-fluorophenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccccc3F)CN2C(=O)CC1c1cccc(F)c1
InChIInChI=1S/C20H15F2N3OS/c21-14-5-3-4-13(8-14)15-9-19(26)25-11-24(12-27-20(25)16(15)10-23)18-7-2-1-6-17(18)22/h1-8,15H,9,11-12H2
InChIKeyYUJIKPIWPUCONL-UHFFFAOYSA-N
XLogP4.18
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.18
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-(3-fluorophenyl)-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-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20857927) is 3-(2-fluorophenyl)-8-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(c3ccccc3F)CN2C(=O)CC1c1cccc(F)c1.
What is the InChIKey of 3-(2-fluorophenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is YUJIKPIWPUCONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS/c21-14-5-3-4-13(8-14)15-9-19(26)25-11-24(12-27-20(25)16(15)10-23)18-7-2-1-6-17(18)22/h1-8,15H,9,11-12H2.
What are the key properties of 3-(2-fluorophenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(2-fluorophenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 383.42 g/mol, XLogP of 4.18, 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-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20857927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).