2-fluoro-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),5(14),9-trien-12-one

C22H22F2N6O2 — CID 89414408

IUPAC2-fluoro-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),5(14),9-trien-12-one
SMILESO=C1C=C2C3=C(CNN2F)CC(c2ccc(F)cc2)C(c2ncnn2CCCO)C3=CN1
InChIInChI=1S/C22H22F2N6O2/c23-15-4-2-13(3-5-15)16-8-14-10-27-30(24)18-9-19(32)25-11-17(20(14)18)21(16)22-26-12-28-29(22)6-1-7-31/h2-5,9,11-12,16,21,27,31H,1,6-8,10H2,(H,25,32)
InChIKeyKIYJPCLXEQBMFI-UHFFFAOYSA-N
MW440.45 g/mol
LogP1.97
Rot. Bonds5

About 2-fluoro-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),5(14),9-trien-12-one

2-fluoro-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),5(14),9-trien-12-one (PubChem CID 89414408) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-fluoro-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),5(14),9-trien-12-one.

Molecular Properties

Compound Name2-fluoro-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),5(14),9-trien-12-one
PubChem CID89414408
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name2-fluoro-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),5(14),9-trien-12-one
SMILESO=C1C=C2C3=C(CNN2F)CC(c2ccc(F)cc2)C(c2ncnn2CCCO)C3=CN1
InChIInChI=1S/C22H22F2N6O2/c23-15-4-2-13(3-5-15)16-8-14-10-27-30(24)18-9-19(32)25-11-17(20(14)18)21(16)22-26-12-28-29(22)6-1-7-31/h2-5,9,11-12,16,21,27,31H,1,6-8,10H2,(H,25,32)
InChIKeyKIYJPCLXEQBMFI-UHFFFAOYSA-N
XLogP1.97
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 2-fluoro-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),5(14),9-trien-12-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 2-fluoro-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),5(14),9-trien-12-one?
The IUPAC name of 2-fluoro-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),5(14),9-trien-12-one (CID 89414408) is 2-fluoro-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),5(14),9-trien-12-one.
What is the SMILES notation for 2-fluoro-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),5(14),9-trien-12-one?
The canonical SMILES for 2-fluoro-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),5(14),9-trien-12-one is O=C1C=C2C3=C(CNN2F)CC(c2ccc(F)cc2)C(c2ncnn2CCCO)C3=CN1.
What is the InChIKey of 2-fluoro-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),5(14),9-trien-12-one?
The InChIKey is KIYJPCLXEQBMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c23-15-4-2-13(3-5-15)16-8-14-10-27-30(24)18-9-19(32)25-11-17(20(14)18)21(16)22-26-12-28-29(22)6-1-7-31/h2-5,9,11-12,16,21,27,31H,1,6-8,10H2,(H,25,32).
What are the key properties of 2-fluoro-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),5(14),9-trien-12-one?
2-fluoro-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),5(14),9-trien-12-one has a molecular weight of 440.45 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-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),5(14),9-trien-12-one is sourced from PubChem (CID 89414408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).