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

C19H16FN3O2S — CID 23604588

IUPAC8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O2S/c20-14-5-3-13(4-6-14)16-8-18(24)23-11-22(10-15-2-1-7-25-15)12-26-19(23)17(16)9-21/h1-7,16H,8,10-12H2
InChIKeyVMYIJAMNCHZUQT-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.63
Rot. Bonds3

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

8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 23604588) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID23604588
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESN#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O2S/c20-14-5-3-13(4-6-14)16-8-18(24)23-11-22(10-15-2-1-7-25-15)12-26-19(23)17(16)9-21/h1-7,16H,8,10-12H2
InChIKeyVMYIJAMNCHZUQT-UHFFFAOYSA-N
XLogP3.63
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 23604588) is 8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1ccc(F)cc1.
What is the InChIKey of 8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is VMYIJAMNCHZUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c20-14-5-3-13(4-6-14)16-8-18(24)23-11-22(10-15-2-1-7-25-15)12-26-19(23)17(16)9-21/h1-7,16H,8,10-12H2.
What are the key properties of 8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 369.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-3-(furan-2-ylmethyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 23604588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).