7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine

C16H15FN2OS — CID 91093919

IUPAC7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
SMILESFc1cccc(Oc2ccc3c(c2)SNC2CCCN32)c1
InChIInChI=1S/C16H15FN2OS/c17-11-3-1-4-12(9-11)20-13-6-7-14-15(10-13)21-18-16-5-2-8-19(14)16/h1,3-4,6-7,9-10,16,18H,2,5,8H2
InChIKeyADIFAWRHZLMUFB-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.15
Rot. Bonds2

About 7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine

7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine (PubChem CID 91093919) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine.

Molecular Properties

Compound Name7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
PubChem CID91093919
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
SMILESFc1cccc(Oc2ccc3c(c2)SNC2CCCN32)c1
InChIInChI=1S/C16H15FN2OS/c17-11-3-1-4-12(9-11)20-13-6-7-14-15(10-13)21-18-16-5-2-8-19(14)16/h1,3-4,6-7,9-10,16,18H,2,5,8H2
InChIKeyADIFAWRHZLMUFB-UHFFFAOYSA-N
XLogP4.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 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 7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The IUPAC name of 7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine (CID 91093919) is 7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine.
What is the SMILES notation for 7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The canonical SMILES for 7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine is Fc1cccc(Oc2ccc3c(c2)SNC2CCCN32)c1.
What is the InChIKey of 7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
The InChIKey is ADIFAWRHZLMUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c17-11-3-1-4-12(9-11)20-13-6-7-14-15(10-13)21-18-16-5-2-8-19(14)16/h1,3-4,6-7,9-10,16,18H,2,5,8H2.
What are the key properties of 7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine?
7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine has a molecular weight of 302.37 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenoxy)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine is sourced from PubChem (CID 91093919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).