N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

C22H24FN3O3S — CID 17493212

IUPACN-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C22H24FN3O3S/c1-15(16-7-10-18(23)11-8-16)25(2)22(27)17-9-12-19-20(14-17)30(28,29)24-21-6-4-3-5-13-26(19)21/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyHASZBKUBORIPRJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.14
Rot. Bonds3

About N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide

N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 17493212) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID17493212
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESCC(c1ccc(F)cc1)N(C)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C22H24FN3O3S/c1-15(16-7-10-18(23)11-8-16)25(2)22(27)17-9-12-19-20(14-17)30(28,29)24-21-6-4-3-5-13-26(19)21/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyHASZBKUBORIPRJ-UHFFFAOYSA-N
XLogP4.14
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 17493212) is N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is CC(c1ccc(F)cc1)N(C)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is HASZBKUBORIPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-15(16-7-10-18(23)11-8-16)25(2)22(27)17-9-12-19-20(14-17)30(28,29)24-21-6-4-3-5-13-26(19)21/h7-12,14-15H,3-6,13H2,1-2H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-N-methyl-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 17493212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).