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

C21H17ClFN3OS — CID 4860209

IUPAC3-benzyl-8-(2-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1c(F)cccc1Cl
InChIInChI=1S/C21H17ClFN3OS/c22-17-7-4-8-18(23)20(17)15-9-19(27)26-12-25(11-14-5-2-1-3-6-14)13-28-21(26)16(15)10-24/h1-8,15H,9,11-13H2
InChIKeyLJKDEHWKMOZLAY-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.69
Rot. Bonds3

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

3-benzyl-8-(2-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4860209) has the molecular formula C21H17ClFN3OS and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-benzyl-8-(2-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-benzyl-8-(2-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4860209
Molecular FormulaC21H17ClFN3OS
Molecular Weight413.91 g/mol
Exact Mass413.08
IUPAC Name3-benzyl-8-(2-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1c(F)cccc1Cl
InChIInChI=1S/C21H17ClFN3OS/c22-17-7-4-8-18(23)20(17)15-9-19(27)26-12-25(11-14-5-2-1-3-6-14)13-28-21(26)16(15)10-24/h1-8,15H,9,11-13H2
InChIKeyLJKDEHWKMOZLAY-UHFFFAOYSA-N
XLogP4.69
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.69
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-chloro-6-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-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4860209) is 3-benzyl-8-(2-chloro-6-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-chloro-6-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-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(Cc3ccccc3)CN2C(=O)CC1c1c(F)cccc1Cl.
What is the InChIKey of 3-benzyl-8-(2-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is LJKDEHWKMOZLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3OS/c22-17-7-4-8-18(23)20(17)15-9-19(27)26-12-25(11-14-5-2-1-3-6-14)13-28-21(26)16(15)10-24/h1-8,15H,9,11-13H2.
What are the key properties of 3-benzyl-8-(2-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-benzyl-8-(2-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 413.91 g/mol, XLogP of 4.69, 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-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 4860209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).