3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C24H22F2N4O2 — CID 122540205

IUPAC3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ccc(-c2ccc3nc4c(n3c2)N(c2cc(C)ccc2OC(F)F)CCC4)cn1
InChIInChI=1S/C24H22F2N4O2/c1-15-5-8-20(32-24(25)26)19(12-15)29-11-3-4-18-23(29)30-14-17(6-9-21(30)28-18)16-7-10-22(31-2)27-13-16/h5-10,12-14,24H,3-4,11H2,1-2H3
InChIKeyOBNJCHVJXDESNR-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.40
Rot. Bonds5

About 3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 122540205) has the molecular formula C24H22F2N4O2 and a molecular weight of 436.46 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID122540205
Molecular FormulaC24H22F2N4O2
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ccc(-c2ccc3nc4c(n3c2)N(c2cc(C)ccc2OC(F)F)CCC4)cn1
InChIInChI=1S/C24H22F2N4O2/c1-15-5-8-20(32-24(25)26)19(12-15)29-11-3-4-18-23(29)30-14-17(6-9-21(30)28-18)16-7-10-22(31-2)27-13-16/h5-10,12-14,24H,3-4,11H2,1-2H3
InChIKeyOBNJCHVJXDESNR-UHFFFAOYSA-N
XLogP5.40
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 122540205) is 3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is COc1ccc(-c2ccc3nc4c(n3c2)N(c2cc(C)ccc2OC(F)F)CCC4)cn1.
What is the InChIKey of 3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is OBNJCHVJXDESNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O2/c1-15-5-8-20(32-24(25)26)19(12-15)29-11-3-4-18-23(29)30-14-17(6-9-21(30)28-18)16-7-10-22(31-2)27-13-16/h5-10,12-14,24H,3-4,11H2,1-2H3.
What are the key properties of 3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 436.46 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-5-methylphenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 122540205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).