7-(4-fluorophenyl)-8-[2-(3-hydroxypropyl)-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

C22H21FN6O2 — CID 71270296

IUPAC7-(4-fluorophenyl)-8-[2-(3-hydroxypropyl)-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(c1ncnn1CCCO)C(c1ccc(F)cc1)C3
InChIInChI=1S/C22H21FN6O2/c23-15-4-2-13(3-5-15)16-8-14-10-26-28-18-9-19(31)24-11-17(20(14)18)21(16)22-25-12-27-29(22)6-1-7-30/h2-5,9,11-12,16,21,30H,1,6-8,10H2,(H,24,31)
InChIKeyYGDVIRJTNXDYHE-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.73
Rot. Bonds5

About 7-(4-fluorophenyl)-8-[2-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 71270296) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-8-[2-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 CID71270296
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name7-(4-fluorophenyl)-8-[2-(3-hydroxypropyl)-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(c1ncnn1CCCO)C(c1ccc(F)cc1)C3
InChIInChI=1S/C22H21FN6O2/c23-15-4-2-13(3-5-15)16-8-14-10-26-28-18-9-19(31)24-11-17(20(14)18)21(16)22-25-12-27-29(22)6-1-7-30/h2-5,9,11-12,16,21,30H,1,6-8,10H2,(H,24,31)
InChIKeyYGDVIRJTNXDYHE-UHFFFAOYSA-N
XLogP2.73
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-(4-fluorophenyl)-8-[2-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 71270296) is 7-(4-fluorophenyl)-8-[2-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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(c1ncnn1CCCO)C(c1ccc(F)cc1)C3.
What is the InChIKey of 7-(4-fluorophenyl)-8-[2-(3-hydroxypropyl)-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 YGDVIRJTNXDYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c23-15-4-2-13(3-5-15)16-8-14-10-26-28-18-9-19(31)24-11-17(20(14)18)21(16)22-25-12-27-29(22)6-1-7-30/h2-5,9,11-12,16,21,30H,1,6-8,10H2,(H,24,31).
What are the key properties of 7-(4-fluorophenyl)-8-[2-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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 420.45 g/mol, XLogP of 2.73, 5 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-(3-hydroxypropyl)-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 71270296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).