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

C21H18FN3OS — CID 4892641

IUPAC3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1ccccc1F
InChIInChI=1S/C21H18FN3OS/c22-19-9-5-4-8-16(19)17-10-20(26)25-13-24(12-15-6-2-1-3-7-15)14-27-21(25)18(17)11-23/h1-9,17H,10,12-14H2
InChIKeyGFEKLBDHBMNXSW-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.04
Rot. Bonds3

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

3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4892641) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4892641
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC Name3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1ccccc1F
InChIInChI=1S/C21H18FN3OS/c22-19-9-5-4-8-16(19)17-10-20(26)25-13-24(12-15-6-2-1-3-7-15)14-27-21(25)18(17)11-23/h1-9,17H,10,12-14H2
InChIKeyGFEKLBDHBMNXSW-UHFFFAOYSA-N
XLogP4.04
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4892641) is 3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1ccccc1F.
What is the InChIKey of 3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is GFEKLBDHBMNXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c22-19-9-5-4-8-16(19)17-10-20(26)25-13-24(12-15-6-2-1-3-7-15)14-27-21(25)18(17)11-23/h1-9,17H,10,12-14H2.
What are the key properties of 3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-benzyl-8-(2-fluorophenyl)-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 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 4892641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).