2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide

C20H19FN4O2S — CID 16670206

IUPAC2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCn1c2cc(C)sc2c2cnn(CC(=O)NCc3ccc(F)cc3)c(=O)c21
InChIInChI=1S/C20H19FN4O2S/c1-3-24-16-8-12(2)28-19(16)15-10-23-25(20(27)18(15)24)11-17(26)22-9-13-4-6-14(21)7-5-13/h4-8,10H,3,9,11H2,1-2H3,(H,22,26)
InChIKeyJSVYLPLNJURMRK-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.20
Rot. Bonds5

About 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide

2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 16670206) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID16670206
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCn1c2cc(C)sc2c2cnn(CC(=O)NCc3ccc(F)cc3)c(=O)c21
InChIInChI=1S/C20H19FN4O2S/c1-3-24-16-8-12(2)28-19(16)15-10-23-25(20(27)18(15)24)11-17(26)22-9-13-4-6-14(21)7-5-13/h4-8,10H,3,9,11H2,1-2H3,(H,22,26)
InChIKeyJSVYLPLNJURMRK-UHFFFAOYSA-N
XLogP3.20
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetic acid
CID 16672547
methyl 2-[7-[(4-fluorophenyl)methyl]-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl]acetate
CID 95797242
2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-phenylphenyl)acetamide
CID 16670278
2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-(2-methylcyclohexyl)acetamide
CID 16670463
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892126
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 20892238
10-[(2-fluorophenyl)methyl]-7-[(4-fluorophenyl)methyl]-4-methyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 46950226
2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(2-phenylpropyl)acetamide
CID 20892150
2-(8-methyl-4-oxo-5H-pyridazino[4,5-b]indol-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 135410471
N-[(4-chlorophenyl)methyl]-2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892046
7-ethyl-10-[(4-fluorophenyl)methyl]-4-methyl-3-oxa-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16671056
2-(4-chloroindazol-1-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 22510045

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide (CID 16670206) is 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide is CCn1c2cc(C)sc2c2cnn(CC(=O)NCc3ccc(F)cc3)c(=O)c21.
What is the InChIKey of 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is JSVYLPLNJURMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-3-24-16-8-12(2)28-19(16)15-10-23-25(20(27)18(15)24)11-17(26)22-9-13-4-6-14(21)7-5-13/h4-8,10H,3,9,11H2,1-2H3,(H,22,26).
What are the key properties of 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide?
2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 398.46 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-4-methyl-9-oxo-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-10-yl)-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 16670206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).