2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide

C23H21FN4O4S — CID 53072981

IUPAC2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3sc4ncccc4c32)cc1F
InChIInChI=1S/C23H21FN4O4S/c1-13-6-7-14(10-17(13)24)26-18(29)12-27-19-16-5-2-8-25-21(16)33-20(19)22(30)28(23(27)31)11-15-4-3-9-32-15/h2,5-8,10,15H,3-4,9,11-12H2,1H3,(H,26,29)
InChIKeyHQHUMKPKCNSGIS-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.04
Rot. Bonds5

About 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide

2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 53072981) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID53072981
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3sc4ncccc4c32)cc1F
InChIInChI=1S/C23H21FN4O4S/c1-13-6-7-14(10-17(13)24)26-18(29)12-27-19-16-5-2-8-25-21(16)33-20(19)22(30)28(23(27)31)11-15-4-3-9-32-15/h2,5-8,10,15H,3-4,9,11-12H2,1H3,(H,26,29)
InChIKeyHQHUMKPKCNSGIS-UHFFFAOYSA-N
XLogP3.04
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide (CID 53072981) is 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c(=O)n(CC3CCCO3)c(=O)c3sc4ncccc4c32)cc1F.
What is the InChIKey of 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is HQHUMKPKCNSGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-13-6-7-14(10-17(13)24)26-18(29)12-27-19-16-5-2-8-25-21(16)33-20(19)22(30)28(23(27)31)11-15-4-3-9-32-15/h2,5-8,10,15H,3-4,9,11-12H2,1H3,(H,26,29).
What are the key properties of 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide?
2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 468.51 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dioxo-5-(oxolan-2-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 53072981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).