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

C20H14ClF2N3OS — CID 41177301

IUPAC(8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)C[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C20H14ClF2N3OS/c21-16-2-1-3-17(23)19(16)14-8-18(27)26-10-25(11-28-20(26)15(14)9-24)13-6-4-12(22)5-7-13/h1-7,14H,8,10-11H2/t14-/m1/s1
InChIKeyBUIJXJVAQMCVCE-CQSZACIVSA-N
MW417.87 g/mol
LogP4.84
Rot. Bonds2

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

(8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 41177301) has the molecular formula C20H14ClF2N3OS and a molecular weight of 417.87 g/mol. Its IUPAC name is (8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name(8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID41177301
Molecular FormulaC20H14ClF2N3OS
Molecular Weight417.87 g/mol
Exact Mass417.05
IUPAC Name(8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)C[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C20H14ClF2N3OS/c21-16-2-1-3-17(23)19(16)14-8-18(27)26-10-25(11-28-20(26)15(14)9-24)13-6-4-12(22)5-7-13/h1-7,14H,8,10-11H2/t14-/m1/s1
InChIKeyBUIJXJVAQMCVCE-CQSZACIVSA-N
XLogP4.84
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-(2,6-dichlorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20858039
(8S)-8-(2-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 2035870
(8R)-8-(2-chloro-6-fluorophenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177312
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
(8S)-8-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177517
(8S)-3,8-bis(4-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177161
(8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486256
3-(3-chloro-4-methylphenyl)-8-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857698
(8R)-3-(3-chloro-2-methylphenyl)-8-(2,6-dichlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486212
(8S)-3-(3-chloro-2-methylphenyl)-8-(2,6-dichlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486211
3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4889937
(8R)-3-(4-chlorophenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 7227531

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of (8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 41177301) is (8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for (8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for (8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(c3ccc(F)cc3)CN2C(=O)C[C@H]1c1c(F)cccc1Cl.
What is the InChIKey of (8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is BUIJXJVAQMCVCE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H14ClF2N3OS/c21-16-2-1-3-17(23)19(16)14-8-18(27)26-10-25(11-28-20(26)15(14)9-24)13-6-4-12(22)5-7-13/h1-7,14H,8,10-11H2/t14-/m1/s1.
What are the key properties of (8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
(8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 417.87 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(2-chloro-6-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 41177301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).