3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol

C25H23F2N3O3 — CID 122551650

IUPAC3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4O)cc1
InChIInChI=1S/C25H23F2N3O3/c1-25(2,32)15-9-7-14(8-10-15)17-11-12-18-22(28-17)30-19(13-20(31)23(30)29-18)16-5-3-4-6-21(16)33-24(26)27/h3-12,19-20,24,31-32H,13H2,1-2H3
InChIKeyHWQNCQBWUJAXRI-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.95
Rot. Bonds5

About 3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol

3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol (PubChem CID 122551650) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
PubChem CID122551650
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Name3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4O)cc1
InChIInChI=1S/C25H23F2N3O3/c1-25(2,32)15-9-7-14(8-10-15)17-11-12-18-22(28-17)30-19(13-20(31)23(30)29-18)16-5-3-4-6-21(16)33-24(26)27/h3-12,19-20,24,31-32H,13H2,1-2H3
InChIKeyHWQNCQBWUJAXRI-UHFFFAOYSA-N
XLogP4.95
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol (CID 122551650) is 3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol is CC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4O)cc1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The InChIKey is HWQNCQBWUJAXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-25(2,32)15-9-7-14(8-10-15)17-11-12-18-22(28-17)30-19(13-20(31)23(30)29-18)16-5-3-4-6-21(16)33-24(26)27/h3-12,19-20,24,31-32H,13H2,1-2H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol has a molecular weight of 451.47 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol is sourced from PubChem (CID 122551650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).