13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one

C21H21FN6O — CID 71276340

IUPAC13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one
SMILESCCn1ncnc1C1c2n[nH]c(=O)c3c2C(=CC(F)C3)NCC1c1ccccc1
InChIInChI=1S/C21H21FN6O/c1-2-28-20(24-11-25-28)18-15(12-6-4-3-5-7-12)10-23-16-9-13(22)8-14-17(16)19(18)26-27-21(14)29/h3-7,9,11,13,15,18,23H,2,8,10H2,1H3,(H,27,29)
InChIKeyFXRIIZOPBWSSEB-UHFFFAOYSA-N
MW392.44 g/mol
LogP2.14
Rot. Bonds3

About 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one

13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one (PubChem CID 71276340) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one.

Molecular Properties

Compound Name13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one
PubChem CID71276340
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one
SMILESCCn1ncnc1C1c2n[nH]c(=O)c3c2C(=CC(F)C3)NCC1c1ccccc1
InChIInChI=1S/C21H21FN6O/c1-2-28-20(24-11-25-28)18-15(12-6-4-3-5-7-12)10-23-16-9-13(22)8-14-17(16)19(18)26-27-21(14)29/h3-7,9,11,13,15,18,23H,2,8,10H2,1H3,(H,27,29)
InChIKeyFXRIIZOPBWSSEB-UHFFFAOYSA-N
XLogP2.14
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one?
The IUPAC name of 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one (CID 71276340) is 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one.
What is the SMILES notation for 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one?
The canonical SMILES for 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one is CCn1ncnc1C1c2n[nH]c(=O)c3c2C(=CC(F)C3)NCC1c1ccccc1.
What is the InChIKey of 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one?
The InChIKey is FXRIIZOPBWSSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-2-28-20(24-11-25-28)18-15(12-6-4-3-5-7-12)10-23-16-9-13(22)8-14-17(16)19(18)26-27-21(14)29/h3-7,9,11,13,15,18,23H,2,8,10H2,1H3,(H,27,29).
What are the key properties of 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one?
13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one has a molecular weight of 392.44 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-ethyl-1,2,4-triazol-3-yl)-7-fluoro-12-phenyl-2,3,10-triazatricyclo[7.4.1.05,14]tetradeca-1,5(14),8-trien-4-one is sourced from PubChem (CID 71276340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).