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

C24H19FN4O2 — CID 25239736

IUPAC4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(ncc3c(=O)n(-c4ccccc4F)ccc32)c1-c1ccc(OC)cc1
InChIInChI=1S/C24H19FN4O2/c1-3-19-22(15-8-10-16(31-2)11-9-15)23-26-14-17-20(29(23)27-19)12-13-28(24(17)30)21-7-5-4-6-18(21)25/h4-14H,3H2,1-2H3
InChIKeyHYYMMIJTYLLGSA-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.41
Rot. Bonds4

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

4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 25239736) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-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-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID25239736
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(ncc3c(=O)n(-c4ccccc4F)ccc32)c1-c1ccc(OC)cc1
InChIInChI=1S/C24H19FN4O2/c1-3-19-22(15-8-10-16(31-2)11-9-15)23-26-14-17-20(29(23)27-19)12-13-28(24(17)30)21-7-5-4-6-18(21)25/h4-14H,3H2,1-2H3
InChIKeyHYYMMIJTYLLGSA-UHFFFAOYSA-N
XLogP4.41
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-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-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-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-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 25239736) is 4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-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-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-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-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-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(-c4ccccc4F)ccc32)c1-c1ccc(OC)cc1.
What is the InChIKey of 4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is HYYMMIJTYLLGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-3-19-22(15-8-10-16(31-2)11-9-15)23-26-14-17-20(29(23)27-19)12-13-28(24(17)30)21-7-5-4-6-18(21)25/h4-14H,3H2,1-2H3.
What are the key properties of 4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-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 414.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-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 25239736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).