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

C23H19F3N4O2 — CID 122540259

IUPAC12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ccc(-c2ccc3nc4c(n3c2)N(c2ccccc2OC(F)(F)F)CCC4)cn1
InChIInChI=1S/C23H19F3N4O2/c1-31-21-11-9-15(13-27-21)16-8-10-20-28-17-5-4-12-29(22(17)30(20)14-16)18-6-2-3-7-19(18)32-23(24,25)26/h2-3,6-11,13-14H,4-5,12H2,1H3
InChIKeyBPKHFMRIEPPQHW-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.39
Rot. Bonds4

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

12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 122540259) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID122540259
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ccc(-c2ccc3nc4c(n3c2)N(c2ccccc2OC(F)(F)F)CCC4)cn1
InChIInChI=1S/C23H19F3N4O2/c1-31-21-11-9-15(13-27-21)16-8-10-20-28-17-5-4-12-29(22(17)30(20)14-16)18-6-2-3-7-19(18)32-23(24,25)26/h2-3,6-11,13-14H,4-5,12H2,1H3
InChIKeyBPKHFMRIEPPQHW-UHFFFAOYSA-N
XLogP5.39
TPSA51.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 122540259) is 12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is COc1ccc(-c2ccc3nc4c(n3c2)N(c2ccccc2OC(F)(F)F)CCC4)cn1.
What is the InChIKey of 12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is BPKHFMRIEPPQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-31-21-11-9-15(13-27-21)16-8-10-20-28-17-5-4-12-29(22(17)30(20)14-16)18-6-2-3-7-19(18)32-23(24,25)26/h2-3,6-11,13-14H,4-5,12H2,1H3.
What are the key properties of 12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 440.43 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(6-methoxy-3-pyridinyl)-3-[2-(trifluoromethoxy)phenyl]-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 122540259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).