7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

C12H6FN3OS — CID 23341988

IUPAC7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)Sc1ccc(F)cc1N2
InChIInChI=1S/C12H6FN3OS/c13-6-1-2-9-8(3-6)16-11-7(4-14)12(17)15-5-10(11)18-9/h1-3,5,16H,(H,15,17)
InChIKeyKSKGZJOVRZCAMK-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.59
Rot. Bonds

About 7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile

7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (PubChem CID 23341988) has the molecular formula C12H6FN3OS and a molecular weight of 259.26 g/mol. Its IUPAC name is 7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.

Molecular Properties

Compound Name7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
PubChem CID23341988
Molecular FormulaC12H6FN3OS
Molecular Weight259.26 g/mol
Exact Mass259.02
IUPAC Name7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile
SMILESN#Cc1c2c(c[nH]c1=O)Sc1ccc(F)cc1N2
InChIInChI=1S/C12H6FN3OS/c13-6-1-2-9-8(3-6)16-11-7(4-14)12(17)15-5-10(11)18-9/h1-3,5,16H,(H,15,17)
InChIKeyKSKGZJOVRZCAMK-UHFFFAOYSA-N
XLogP2.59
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The IUPAC name of 7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile (CID 23341988) is 7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile.
What is the SMILES notation for 7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The canonical SMILES for 7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is N#Cc1c2c(c[nH]c1=O)Sc1ccc(F)cc1N2.
What is the InChIKey of 7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
The InChIKey is KSKGZJOVRZCAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6FN3OS/c13-6-1-2-9-8(3-6)16-11-7(4-14)12(17)15-5-10(11)18-9/h1-3,5,16H,(H,15,17).
What are the key properties of 7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile?
7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile has a molecular weight of 259.26 g/mol, XLogP of 2.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-oxo-2,5-dihydropyrido[3,4-b][1,4]benzothiazine-4-carbonitrile is sourced from PubChem (CID 23341988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).