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

C23H20F2N4O2 — CID 122549523

IUPAC3-[2-(difluoromethoxy)phenyl]-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(c2ccccc2OC(F)F)CCC4)cn1
InChIInChI=1S/C23H20F2N4O2/c1-30-21-11-9-15(13-26-21)16-8-10-20-27-17-5-4-12-28(22(17)29(20)14-16)18-6-2-3-7-19(18)31-23(24)25/h2-3,6-11,13-14,23H,4-5,12H2,1H3
InChIKeyYJHNEWLMWIYRLL-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.09
Rot. Bonds5

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

3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 122549523) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-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)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID122549523
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name3-[2-(difluoromethoxy)phenyl]-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(c2ccccc2OC(F)F)CCC4)cn1
InChIInChI=1S/C23H20F2N4O2/c1-30-21-11-9-15(13-26-21)16-8-10-20-27-17-5-4-12-28(22(17)29(20)14-16)18-6-2-3-7-19(18)31-23(24)25/h2-3,6-11,13-14,23H,4-5,12H2,1H3
InChIKeyYJHNEWLMWIYRLL-UHFFFAOYSA-N
XLogP5.09
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-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)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 122549523) is 3-[2-(difluoromethoxy)phenyl]-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)phenyl]-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)phenyl]-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(c2ccccc2OC(F)F)CCC4)cn1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is YJHNEWLMWIYRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c1-30-21-11-9-15(13-26-21)16-8-10-20-27-17-5-4-12-28(22(17)29(20)14-16)18-6-2-3-7-19(18)31-23(24)25/h2-3,6-11,13-14,23H,4-5,12H2,1H3.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
3-[2-(difluoromethoxy)phenyl]-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 422.44 g/mol, XLogP of 5.09, 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]-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 122549523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).