(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

C22H19ClFN3O2S — CID 41177312

IUPAC(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
SMILESCCOc1ccccc1N1CSC2=C(C#N)[C@H](c3c(F)cccc3Cl)CC(=O)N2C1
InChIInChI=1S/C22H19ClFN3O2S/c1-2-29-19-9-4-3-8-18(19)26-12-27-20(28)10-14(15(11-25)22(27)30-13-26)21-16(23)6-5-7-17(21)24/h3-9,14H,2,10,12-13H2,1H3/t14-/m1/s1
InChIKeyDTJDVCGKPPPSNH-CQSZACIVSA-N
MW443.93 g/mol
LogP5.10
Rot. Bonds4

About (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

(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 (PubChem CID 41177312) has the molecular formula C22H19ClFN3O2S and a molecular weight of 443.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41177312
Molecular FormulaC22H19ClFN3O2S
Molecular Weight443.93 g/mol
Exact Mass443.09
IUPAC Name(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
SMILESCCOc1ccccc1N1CSC2=C(C#N)[C@H](c3c(F)cccc3Cl)CC(=O)N2C1
InChIInChI=1S/C22H19ClFN3O2S/c1-2-29-19-9-4-3-8-18(19)26-12-27-20(28)10-14(15(11-25)22(27)30-13-26)21-16(23)6-5-7-17(21)24/h3-9,14H,2,10,12-13H2,1H3/t14-/m1/s1
InChIKeyDTJDVCGKPPPSNH-CQSZACIVSA-N
XLogP5.10
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(8S)-3-(2-ethoxyphenyl)-8-(3-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 7227530
(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
3-(2-ethoxyphenyl)-6-oxo-8-(4-propan-2-ylphenyl)-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857888
(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
(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-benzyl-8-(2-chloro-6-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4860209
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
8-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20857998
(8S)-3-(3-chloro-2-methylphenyl)-8-(2-chlorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 41177190
8-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4859236
(8S)-8-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(2-methylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486238

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccccc1N1CSC2=C(C#N)[C@H](c3c(F)cccc3Cl)CC(=O)N2C1.
What is the InChIKey of (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?
The InChIKey is DTJDVCGKPPPSNH-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19ClFN3O2S/c1-2-29-19-9-4-3-8-18(19)26-12-27-20(28)10-14(15(11-25)22(27)30-13-26)21-16(23)6-5-7-17(21)24/h3-9,14H,2,10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 443.93 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41177312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).