3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

C22H18F2N4O2 — CID 122551613

IUPAC3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
SMILESCOc1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4)cn1
InChIInChI=1S/C22H18F2N4O2/c1-29-20-11-6-13(12-25-20)15-7-8-16-21(27-15)28-17(9-10-19(28)26-16)14-4-2-3-5-18(14)30-22(23)24/h2-8,11-12,17,22H,9-10H2,1H3
InChIKeyYWGVUJDGXZCYRX-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.64
Rot. Bonds5

About 3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (PubChem CID 122551613) has the molecular formula C22H18F2N4O2 and a molecular weight of 408.41 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
PubChem CID122551613
Molecular FormulaC22H18F2N4O2
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
SMILESCOc1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4)cn1
InChIInChI=1S/C22H18F2N4O2/c1-29-20-11-6-13(12-25-20)15-7-8-16-21(27-15)28-17(9-10-19(28)26-16)14-4-2-3-5-18(14)30-22(23)24/h2-8,11-12,17,22H,9-10H2,1H3
InChIKeyYWGVUJDGXZCYRX-UHFFFAOYSA-N
XLogP4.64
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene 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 3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (CID 122551613) is 3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is COc1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2OC(F)F)CC4)cn1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The InChIKey is YWGVUJDGXZCYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2/c1-29-20-11-6-13(12-25-20)15-7-8-16-21(27-15)28-17(9-10-19(28)26-16)14-4-2-3-5-18(14)30-22(23)24/h2-8,11-12,17,22H,9-10H2,1H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene has a molecular weight of 408.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-11-(6-methoxy-3-pyridinyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is sourced from PubChem (CID 122551613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).