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

C20H15F2N3OS — CID 5308664

IUPAC8-(3-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)CC1c1cccc(F)c1
InChIInChI=1S/C20H15F2N3OS/c21-14-4-6-16(7-5-14)24-11-25-19(26)9-17(13-2-1-3-15(22)8-13)18(10-23)20(25)27-12-24/h1-8,17H,9,11-12H2
InChIKeyONUHLYCFPJAGTC-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.18
Rot. Bonds2

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

8-(3-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 5308664) has the molecular formula C20H15F2N3OS and a molecular weight of 383.42 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(3-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID5308664
Molecular FormulaC20H15F2N3OS
Molecular Weight383.42 g/mol
Exact Mass383.09
IUPAC Name8-(3-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)CC1c1cccc(F)c1
InChIInChI=1S/C20H15F2N3OS/c21-14-4-6-16(7-5-14)24-11-25-19(26)9-17(13-2-1-3-15(22)8-13)18(10-23)20(25)27-12-24/h1-8,17H,9,11-12H2
InChIKeyONUHLYCFPJAGTC-UHFFFAOYSA-N
XLogP4.18
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(3-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 5308664) is 8-(3-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 8-(3-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(3-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)CC1c1cccc(F)c1.
What is the InChIKey of 8-(3-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is ONUHLYCFPJAGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS/c21-14-4-6-16(7-5-14)24-11-25-19(26)9-17(13-2-1-3-15(22)8-13)18(10-23)20(25)27-12-24/h1-8,17H,9,11-12H2.
What are the key properties of 8-(3-fluorophenyl)-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(3-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 383.42 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-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 5308664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).