2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide

C21H19FN2O3S — CID 9230690

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C21H19FN2O3S/c1-2-23(13-15-6-3-9-17(22)12-15)20(25)14-24-18-10-4-7-16-8-5-11-19(21(16)18)28(24,26)27/h3-12H,2,13-14H2,1H3
InChIKeyIWLPGDDAHBTQPT-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.54
Rot. Bonds5

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 9230690) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID9230690
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCN(Cc1cccc(F)c1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C21H19FN2O3S/c1-2-23(13-15-6-3-9-17(22)12-15)20(25)14-24-18-10-4-7-16-8-5-11-19(21(16)18)28(24,26)27/h3-12H,2,13-14H2,1H3
InChIKeyIWLPGDDAHBTQPT-UHFFFAOYSA-N
XLogP3.54
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N,N-diethylacetamide
CID 4809885
2-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]-N,N-diethylacetamide
CID 48532469
N-[(4-chlorophenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide
CID 31988321
N-(2,4-difluorophenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 55888136
N-[(2,4-dimethylphenyl)methyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methylacetamide
CID 18196928
2-chloro-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9317159
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 7961520
N-butyl-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-phenylacetamide
CID 43008463
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 707076
2-(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide
CID 9072690
2-[cyclopropyl-[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]propanoic acid
CID 119202414
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2689441

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide (CID 9230690) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide is CCN(Cc1cccc(F)c1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is IWLPGDDAHBTQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-2-23(13-15-6-3-9-17(22)12-15)20(25)14-24-18-10-4-7-16-8-5-11-19(21(16)18)28(24,26)27/h3-12H,2,13-14H2,1H3.
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 398.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-ethyl-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 9230690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).