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

C21H22FN3O3S — CID 9490533

IUPACN-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESO=C(NCCc1ccccc1F)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C21H22FN3O3S/c22-17-7-4-3-6-15(17)11-12-23-21(26)16-9-10-18-19(14-16)29(27,28)24-20-8-2-1-5-13-25(18)20/h3-4,6-7,9-10,14H,1-2,5,8,11-13H2,(H,23,26)
InChIKeyLMDYQFHHRNSKQA-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.28
Rot. Bonds4

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

N-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (PubChem CID 9490533) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
PubChem CID9490533
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
SMILESO=C(NCCc1ccccc1F)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12
InChIInChI=1S/C21H22FN3O3S/c22-17-7-4-3-6-15(17)11-12-23-21(26)16-9-10-18-19(14-16)29(27,28)24-20-8-2-1-5-13-25(18)20/h3-4,6-7,9-10,14H,1-2,5,8,11-13H2,(H,23,26)
InChIKeyLMDYQFHHRNSKQA-UHFFFAOYSA-N
XLogP3.28
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(furan-2-yl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24542560
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24980440
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 25328524
N-[2-(dimethylamino)-3-phenylpropyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24542694
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
N-[2-(2-fluorophenyl)ethyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 9490586
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-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 9100118
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
methyl 5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine-7-carboxylate
CID 54763507
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-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 24509081

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)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-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide (CID 9490533) is N-[2-(2-fluorophenyl)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-[2-(2-fluorophenyl)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-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide is O=C(NCCc1ccccc1F)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12.
What is the InChIKey of N-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
The InChIKey is LMDYQFHHRNSKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c22-17-7-4-3-6-15(17)11-12-23-21(26)16-9-10-18-19(14-16)29(27,28)24-20-8-2-1-5-13-25(18)20/h3-4,6-7,9-10,14H,1-2,5,8,11-13H2,(H,23,26).
What are the key properties of N-[2-(2-fluorophenyl)ethyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide?
N-[2-(2-fluorophenyl)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 415.49 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)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 9490533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).