7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one

C21H19FN6O2 — CID 71270405

IUPAC7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
SMILESO=C1C=C2N=NCC3=C2C(=CN1)C(c1ncnn1CCO)C(c1ccc(F)cc1)C3
InChIInChI=1S/C21H19FN6O2/c22-14-3-1-12(2-4-14)15-7-13-9-25-27-17-8-18(30)23-10-16(19(13)17)20(15)21-24-11-26-28(21)5-6-29/h1-4,8,10-11,15,20,29H,5-7,9H2,(H,23,30)
InChIKeyBKPPAMWYNIYKRC-UHFFFAOYSA-N
MW406.42 g/mol
LogP2.34
Rot. Bonds4

About 7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one

7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one (PubChem CID 71270405) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
PubChem CID71270405
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one
SMILESO=C1C=C2N=NCC3=C2C(=CN1)C(c1ncnn1CCO)C(c1ccc(F)cc1)C3
InChIInChI=1S/C21H19FN6O2/c22-14-3-1-12(2-4-14)15-7-13-9-25-27-17-8-18(30)23-10-16(19(13)17)20(15)21-24-11-26-28(21)5-6-29/h1-4,8,10-11,15,20,29H,5-7,9H2,(H,23,30)
InChIKeyBKPPAMWYNIYKRC-UHFFFAOYSA-N
XLogP2.34
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
The IUPAC name of 7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one (CID 71270405) is 7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one.
What is the SMILES notation for 7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
The canonical SMILES for 7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one is O=C1C=C2N=NCC3=C2C(=CN1)C(c1ncnn1CCO)C(c1ccc(F)cc1)C3.
What is the InChIKey of 7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
The InChIKey is BKPPAMWYNIYKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c22-14-3-1-12(2-4-14)15-7-13-9-25-27-17-8-18(30)23-10-16(19(13)17)20(15)21-24-11-26-28(21)5-6-29/h1-4,8,10-11,15,20,29H,5-7,9H2,(H,23,30).
What are the key properties of 7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one?
7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one has a molecular weight of 406.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-8-[2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-2,3,11-triazatricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9-tetraen-12-one is sourced from PubChem (CID 71270405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).