2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide

C20H20FN7O2S — CID 171146033

IUPAC2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(Cn1nc2c3nc(N4CCCCCC4)sc3ncn2c1=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN7O2S/c21-13-5-7-14(8-6-13)23-15(29)11-28-20(30)27-12-22-18-16(17(27)25-28)24-19(31-18)26-9-3-1-2-4-10-26/h5-8,12H,1-4,9-11H2,(H,23,29)
InChIKeyCOHDTQZWYSKWSO-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.66
Rot. Bonds4

About 2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide

2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 171146033) has the molecular formula C20H20FN7O2S and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID171146033
Molecular FormulaC20H20FN7O2S
Molecular Weight441.49 g/mol
Exact Mass441.14
IUPAC Name2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(Cn1nc2c3nc(N4CCCCCC4)sc3ncn2c1=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN7O2S/c21-13-5-7-14(8-6-13)23-15(29)11-28-20(30)27-12-22-18-16(17(27)25-28)24-19(31-18)26-9-3-1-2-4-10-26/h5-8,12H,1-4,9-11H2,(H,23,29)
InChIKeyCOHDTQZWYSKWSO-UHFFFAOYSA-N
XLogP2.66
TPSA97.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-(5-oxo-11-piperidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50843547
N-(2,4-dimethylphenyl)-2-(5-oxo-11-piperidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50844971
N-(4-acetamidophenyl)-2-(3-oxo-7-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 171323338
N-(2-chloro-4-methylphenyl)-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50844882
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide
CID 53201385
2-[8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(4-fluorophenyl)acetamide
CID 94215734
N-(4-butylphenyl)-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
CID 53074282
N-(4-acetylphenyl)-2-(9-fluoro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53073699
N-(4-fluorophenyl)-2-(7-oxo-2-thiomorpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785328
N-[2-(4-chlorophenyl)ethyl]-2-(5-oxo-11-pyrrolidin-1-yl-12-thia-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl)acetamide
CID 50845022
N-(4-ethylphenyl)-2-(4-oxo-2-piperidin-1-yl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 30836620
N-(3,4-dimethylphenyl)-2-(5-oxo-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-yl)acetamide
CID 53074218

Frequently Asked Questions

What is the IUPAC name of 2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide (CID 171146033) is 2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide is O=C(Cn1nc2c3nc(N4CCCCCC4)sc3ncn2c1=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is COHDTQZWYSKWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O2S/c21-13-5-7-14(8-6-13)23-15(29)11-28-20(30)27-12-22-18-16(17(27)25-28)24-19(31-18)26-9-3-1-2-4-10-26/h5-8,12H,1-4,9-11H2,(H,23,29).
What are the key properties of 2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide?
2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 441.49 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(azepan-1-yl)-5-oxo-10-thia-3,4,6,8,12-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 171146033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).