5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C19H22FN5O2S — CID 24734540

IUPAC5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CN2CCCN(Cc3ccccn3)CC2)Nc2c(F)cccc21
InChIInChI=1S/C19H22FN5O2S/c20-16-6-3-7-17-19(16)22-18(23-28(17,26)27)14-25-10-4-9-24(11-12-25)13-15-5-1-2-8-21-15/h1-3,5-8H,4,9-14H2,(H,22,23)
InChIKeyHDDMPXWHDGHSBO-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.94
Rot. Bonds4

About 5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 24734540) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID24734540
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC Name5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CN2CCCN(Cc3ccccn3)CC2)Nc2c(F)cccc21
InChIInChI=1S/C19H22FN5O2S/c20-16-6-3-7-17-19(16)22-18(23-28(17,26)27)14-25-10-4-9-24(11-12-25)13-15-5-1-2-8-21-15/h1-3,5-8H,4,9-14H2,(H,22,23)
InChIKeyHDDMPXWHDGHSBO-UHFFFAOYSA-N
XLogP1.94
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide 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 5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 24734540) is 5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(CN2CCCN(Cc3ccccn3)CC2)Nc2c(F)cccc21.
What is the InChIKey of 5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is HDDMPXWHDGHSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c20-16-6-3-7-17-19(16)22-18(23-28(17,26)27)14-25-10-4-9-24(11-12-25)13-15-5-1-2-8-21-15/h1-3,5-8H,4,9-14H2,(H,22,23).
What are the key properties of 5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 403.48 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 24734540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).