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

C25H22F3N3O2 — CID 122551654

IUPAC2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4F)cc1
InChIInChI=1S/C25H22F3N3O2/c1-25(2,32)15-9-7-14(8-10-15)18-11-12-19-23(29-18)31-20(13-17(26)22(31)30-19)16-5-3-4-6-21(16)33-24(27)28/h3-12,17,20,24,32H,13H2,1-2H3
InChIKeyFXWYBCDCDHAQFS-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.93
Rot. Bonds5

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

2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol (PubChem CID 122551654) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol
PubChem CID122551654
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4F)cc1
InChIInChI=1S/C25H22F3N3O2/c1-25(2,32)15-9-7-14(8-10-15)18-11-12-19-23(29-18)31-20(13-17(26)22(31)30-19)16-5-3-4-6-21(16)33-24(27)28/h3-12,17,20,24,32H,13H2,1-2H3
InChIKeyFXWYBCDCDHAQFS-UHFFFAOYSA-N
XLogP5.93
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol 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-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol (CID 122551654) is 2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4F)cc1.
What is the InChIKey of 2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol?
The InChIKey is FXWYBCDCDHAQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-25(2,32)15-9-7-14(8-10-15)18-11-12-19-23(29-18)31-20(13-17(26)22(31)30-19)16-5-3-4-6-21(16)33-24(27)28/h3-12,17,20,24,32H,13H2,1-2H3.
What are the key properties of 2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol?
2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol has a molecular weight of 453.46 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(difluoromethoxy)phenyl]-5-fluoro-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol is sourced from PubChem (CID 122551654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).