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

C12H13FN2O2S — CID 11334672

IUPAC3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESO=S1(=O)N=C2CCCCCN2c2ccc(F)cc21
InChIInChI=1S/C12H13FN2O2S/c13-9-5-6-10-11(8-9)18(16,17)14-12-4-2-1-3-7-15(10)12/h5-6,8H,1-4,7H2
InChIKeyWIPCTAALCSAOEC-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.31
Rot. Bonds

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

3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (PubChem CID 11334672) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.

Molecular Properties

Compound Name3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
PubChem CID11334672
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESO=S1(=O)N=C2CCCCCN2c2ccc(F)cc21
InChIInChI=1S/C12H13FN2O2S/c13-9-5-6-10-11(8-9)18(16,17)14-12-4-2-1-3-7-15(10)12/h5-6,8H,1-4,7H2
InChIKeyWIPCTAALCSAOEC-UHFFFAOYSA-N
XLogP2.31
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2H-1,2,4-Benzothiadiazine, 3-methyl-, 1,1-dioxide
CID 67760
4H-1,2,4-Benzothiadiazine, 3-chloro-4-methyl-, 1,1-dioxide
CID 198690
4H-1,2,4-Benzothiadiazine, 3-chloro-4-ethyl-, 1,1-dioxide
CID 198691
N-[2,2,2-trifluoro-1-(methylanilino)ethylidene]benzenesulfonamide
CID 11841933
4-methyl-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 2137931
4-(3-fluorobenzyl)-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 2137833
7-Fluoro-4-methyl-3-(methylthio)-4H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
CID 26598992
2H-1,2,4-Benzothiadiazine-3-methanamine, 1,1-dioxide
CID 199850
7-fluoro-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 2345188
4-[(3-Fluorophenyl)methyl]-3-methyl-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 4275514
7-fluoro-3-(2-methylpropyl)-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 53239268
3-propyl-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 5052482

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The IUPAC name of 3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (CID 11334672) is 3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.
What is the SMILES notation for 3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The canonical SMILES for 3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is O=S1(=O)N=C2CCCCCN2c2ccc(F)cc21.
What is the InChIKey of 3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The InChIKey is WIPCTAALCSAOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-9-5-6-10-11(8-9)18(16,17)14-12-4-2-1-3-7-15(10)12/h5-6,8H,1-4,7H2.
What are the key properties of 3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide has a molecular weight of 268.31 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is sourced from PubChem (CID 11334672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).