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

C21H18FN3O2S — CID 4888391

IUPAC8-(3-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(N2CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N3C2)cc1
InChIInChI=1S/C21H18FN3O2S/c1-27-17-7-5-16(6-8-17)24-12-25-20(26)10-18(14-3-2-4-15(22)9-14)19(11-23)21(25)28-13-24/h2-9,18H,10,12-13H2,1H3
InChIKeyXTTCYOUUBAPAIM-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.05
Rot. Bonds3

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

8-(3-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4888391) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(3-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4888391
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name8-(3-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCOc1ccc(N2CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N3C2)cc1
InChIInChI=1S/C21H18FN3O2S/c1-27-17-7-5-16(6-8-17)24-12-25-20(26)10-18(14-3-2-4-15(22)9-14)19(11-23)21(25)28-13-24/h2-9,18H,10,12-13H2,1H3
InChIKeyXTTCYOUUBAPAIM-UHFFFAOYSA-N
XLogP4.05
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-3-(4-methoxyphenyl)-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-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4888391) is 8-(3-fluorophenyl)-3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is COc1ccc(N2CSC3=C(C#N)C(c4cccc(F)c4)CC(=O)N3C2)cc1.
What is the InChIKey of 8-(3-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is XTTCYOUUBAPAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-27-17-7-5-16(6-8-17)24-12-25-20(26)10-18(14-3-2-4-15(22)9-14)19(11-23)21(25)28-13-24/h2-9,18H,10,12-13H2,1H3.
What are the key properties of 8-(3-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(3-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 395.46 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 4888391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).