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

C20H15ClFN3OS — CID 4889937

IUPAC3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3cccc(Cl)c3)CN2C(=O)CC1c1ccccc1F
InChIInChI=1S/C20H15ClFN3OS/c21-13-4-3-5-14(8-13)24-11-25-19(26)9-16(15-6-1-2-7-18(15)22)17(10-23)20(25)27-12-24/h1-8,16H,9,11-12H2
InChIKeyIPAFYBKZDHAWQZ-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.70
Rot. Bonds2

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

3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4889937) has the molecular formula C20H15ClFN3OS and a molecular weight of 399.88 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4889937
Molecular FormulaC20H15ClFN3OS
Molecular Weight399.88 g/mol
Exact Mass399.06
IUPAC Name3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(c3cccc(Cl)c3)CN2C(=O)CC1c1ccccc1F
InChIInChI=1S/C20H15ClFN3OS/c21-13-4-3-5-14(8-13)24-11-25-19(26)9-16(15-6-1-2-7-18(15)22)17(10-23)20(25)27-12-24/h1-8,16H,9,11-12H2
InChIKeyIPAFYBKZDHAWQZ-UHFFFAOYSA-N
XLogP4.70
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4889937) is 3-(3-chlorophenyl)-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-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(c3cccc(Cl)c3)CN2C(=O)CC1c1ccccc1F.
What is the InChIKey of 3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is IPAFYBKZDHAWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3OS/c21-13-4-3-5-14(8-13)24-11-25-19(26)9-16(15-6-1-2-7-18(15)22)17(10-23)20(25)27-12-24/h1-8,16H,9,11-12H2.
What are the key properties of 3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 399.88 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-8-(2-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 4889937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).