2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide

C20H17FN4O2S — CID 40722952

IUPAC2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc12
InChIInChI=1S/C20H17FN4O2S/c1-11-7-12(2)24-19-16(11)17-18(28-19)20(27)25(10-23-17)9-15(26)22-8-13-3-5-14(21)6-4-13/h3-7,10H,8-9H2,1-2H3,(H,22,26)
InChIKeyLEQLWUOJWFRUOW-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.08
Rot. Bonds4

About 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide

2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 40722952) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID40722952
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc12
InChIInChI=1S/C20H17FN4O2S/c1-11-7-12(2)24-19-16(11)17-18(28-19)20(27)25(10-23-17)9-15(26)22-8-13-3-5-14(21)6-4-13/h3-7,10H,8-9H2,1-2H3,(H,22,26)
InChIKeyLEQLWUOJWFRUOW-UHFFFAOYSA-N
XLogP3.08
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide (CID 40722952) is 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide is Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc12.
What is the InChIKey of 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is LEQLWUOJWFRUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-11-7-12(2)24-19-16(11)17-18(28-19)20(27)25(10-23-17)9-15(26)22-8-13-3-5-14(21)6-4-13/h3-7,10H,8-9H2,1-2H3,(H,22,26).
What are the key properties of 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide?
2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 396.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 40722952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).