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

C21H21F2N3O3S — CID 27798069

IUPACN-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2N3O3S/c1-13(14-6-8-16(22)17(23)11-14)24-21(27)15-7-9-18-19(12-15)30(28,29)25-20-5-3-2-4-10-26(18)20/h6-9,11-13H,2-5,10H2,1H3,(H,24,27)/t13-/m1/s1
InChIKeyCGLRSJCHVSIADP-CYBMUJFWSA-N
MW433.48 g/mol
LogP3.94
Rot. Bonds3

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

N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 27798069) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID27798069
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2N3O3S/c1-13(14-6-8-16(22)17(23)11-14)24-21(27)15-7-9-18-19(12-15)30(28,29)25-20-5-3-2-4-10-26(18)20/h6-9,11-13H,2-5,10H2,1H3,(H,24,27)/t13-/m1/s1
InChIKeyCGLRSJCHVSIADP-CYBMUJFWSA-N
XLogP3.94
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354524
N-[(1S)-1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354525
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25329412
N-[(2R)-butan-2-yl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25354584
N-[1-(1H-benzimidazol-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 45352571
2-chloro-N-[1-(3-chlorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 42905872
N-[(S)-cyclopropyl(phenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 40795686
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
5,5-dioxo-N-(1,3-thiazol-2-yl)-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 8762678
N-[(1R,2S)-2-methylcyclohexyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 40790971
1-acetyl-N-[1-(3,4-difluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 24532068
methyl 5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-carboxylate
CID 54763507

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 27798069) is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-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-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is C[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is CGLRSJCHVSIADP-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-13(14-6-8-16(22)17(23)11-14)24-21(27)15-7-9-18-19(12-15)30(28,29)25-20-5-3-2-4-10-26(18)20/h6-9,11-13H,2-5,10H2,1H3,(H,24,27)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is sourced from PubChem (CID 27798069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).