3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

C12H15FN2O2S — CID 2999527

IUPAC3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESO=S1(=O)NC2CCCCCN2c2ccc(F)cc21
InChIInChI=1S/C12H15FN2O2S/c13-9-5-6-10-11(8-9)18(16,17)14-12-4-2-1-3-7-15(10)12/h5-6,8,12,14H,1-4,7H2
InChIKeyYUXMECOUFJYJTQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.82
Rot. Bonds

About 3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (PubChem CID 2999527) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.

Molecular Properties

Compound Name3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
PubChem CID2999527
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESO=S1(=O)NC2CCCCCN2c2ccc(F)cc21
InChIInChI=1S/C12H15FN2O2S/c13-9-5-6-10-11(8-9)18(16,17)14-12-4-2-1-3-7-15(10)12/h5-6,8,12,14H,1-4,7H2
InChIKeyYUXMECOUFJYJTQ-UHFFFAOYSA-N
XLogP1.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide with MolForge

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Related Compounds

S-18986
CID 637863
4-methyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-1,1,3-trione
CID 11615432
7-Fluoro-2H-benzo[e][1,2,4]thiadiazin-3(4H)-one 1,1-dioxide
CID 11096006
4-cyclopropyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
CID 67531324
2H-1,2,4-Benzothiadiazine, 3,4-dihydro-, 1,1-dioxide
CID 120220
7-chloro-4-(2-fluoroethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
CID 11161396
4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
CID 16732615
4-Cyclopropyl-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 67530213
3-Ethylamino-6,7-difluoro-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135409727
3-(Cyclobutylamino)-7-fluoro-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 135438180
3-(Ethylamino)-7-fluoro-4h-1,2,4-benzothiadiazine-1,1-dioxide
CID 135453859
7-fluoro-1,1-dioxo-N-propan-2-yl-4H-1lambda6,2,4-benzothiadiazin-3-imine
CID 135491293

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The IUPAC name of 3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (CID 2999527) is 3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.
What is the SMILES notation for 3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The canonical SMILES for 3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is O=S1(=O)NC2CCCCCN2c2ccc(F)cc21.
What is the InChIKey of 3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The InChIKey is YUXMECOUFJYJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c13-9-5-6-10-11(8-9)18(16,17)14-12-4-2-1-3-7-15(10)12/h5-6,8,12,14H,1-4,7H2.
What are the key properties of 3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide has a molecular weight of 270.33 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6a,7,8,9,10,11-hexahydro-6H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is sourced from PubChem (CID 2999527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).