4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C20H16FN7O — CID 25239673

IUPAC4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(ncc3c(=O)n(-c4n[nH]c(C)n4)ccc32)c1-c1ccc(F)cc1
InChIInChI=1S/C20H16FN7O/c1-3-15-17(12-4-6-13(21)7-5-12)18-22-10-14-16(28(18)26-15)8-9-27(19(14)29)20-23-11(2)24-25-20/h4-10H,3H2,1-2H3,(H,23,24,25)
InChIKeyJYURGXBRROCFQI-UHFFFAOYSA-N
MW389.39 g/mol
LogP2.83
Rot. Bonds3

About 4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 25239673) has the molecular formula C20H16FN7O and a molecular weight of 389.39 g/mol. Its IUPAC name is 4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID25239673
Molecular FormulaC20H16FN7O
Molecular Weight389.39 g/mol
Exact Mass389.14
IUPAC Name4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(ncc3c(=O)n(-c4n[nH]c(C)n4)ccc32)c1-c1ccc(F)cc1
InChIInChI=1S/C20H16FN7O/c1-3-15-17(12-4-6-13(21)7-5-12)18-22-10-14-16(28(18)26-15)8-9-27(19(14)29)20-23-11(2)24-25-20/h4-10H,3H2,1-2H3,(H,23,24,25)
InChIKeyJYURGXBRROCFQI-UHFFFAOYSA-N
XLogP2.83
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 25239673) is 4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nn2c(ncc3c(=O)n(-c4n[nH]c(C)n4)ccc32)c1-c1ccc(F)cc1.
What is the InChIKey of 4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is JYURGXBRROCFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O/c1-3-15-17(12-4-6-13(21)7-5-12)18-22-10-14-16(28(18)26-15)8-9-27(19(14)29)20-23-11(2)24-25-20/h4-10H,3H2,1-2H3,(H,23,24,25).
What are the key properties of 4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 389.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(4-fluorophenyl)-11-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 25239673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).