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

C21H17ClFN3O2S — CID 4891857

IUPAC8-(2-chloro-6-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(c4c(F)cccc4Cl)CC(=O)N3C2)cc1
InChIInChI=1S/C21H17ClFN3O2S/c1-28-14-7-5-13(6-8-14)25-11-26-19(27)9-15(16(10-24)21(26)29-12-25)20-17(22)3-2-4-18(20)23/h2-8,15H,9,11-12H2,1H3
InChIKeyFJWLBHRWRBWGAU-UHFFFAOYSA-N
MW429.90 g/mol
LogP4.71
Rot. Bonds3

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

8-(2-chloro-6-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 4891857) has the molecular formula C21H17ClFN3O2S and a molecular weight of 429.90 g/mol. Its IUPAC name is 8-(2-chloro-6-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(2-chloro-6-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID4891857
Molecular FormulaC21H17ClFN3O2S
Molecular Weight429.90 g/mol
Exact Mass429.07
IUPAC Name8-(2-chloro-6-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(c4c(F)cccc4Cl)CC(=O)N3C2)cc1
InChIInChI=1S/C21H17ClFN3O2S/c1-28-14-7-5-13(6-8-14)25-11-26-19(27)9-15(16(10-24)21(26)29-12-25)20-17(22)3-2-4-18(20)23/h2-8,15H,9,11-12H2,1H3
InChIKeyFJWLBHRWRBWGAU-UHFFFAOYSA-N
XLogP4.71
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-6-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-(2-chloro-6-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 4891857) is 8-(2-chloro-6-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-(2-chloro-6-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-(2-chloro-6-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(c4c(F)cccc4Cl)CC(=O)N3C2)cc1.
What is the InChIKey of 8-(2-chloro-6-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is FJWLBHRWRBWGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2S/c1-28-14-7-5-13(6-8-14)25-11-26-19(27)9-15(16(10-24)21(26)29-12-25)20-17(22)3-2-4-18(20)23/h2-8,15H,9,11-12H2,1H3.
What are the key properties of 8-(2-chloro-6-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(2-chloro-6-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 429.90 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-6-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 4891857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).