10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

C23H17F3N4O3 — CID 162645412

IUPAC10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Oc4ccccc4OC(F)(F)F)n2CCO3)ccn1
InChIInChI=1S/C23H17F3N4O3/c1-14-12-16(8-9-27-14)15-6-7-18-17(13-15)21-28-29-22(30(21)10-11-31-18)32-19-4-2-3-5-20(19)33-23(24,25)26/h2-9,12-13H,10-11H2,1H3
InChIKeyNJQURMFJVYUYIB-UHFFFAOYSA-N
MW454.41 g/mol
LogP5.40
Rot. Bonds4

About 10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 162645412) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is 10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID162645412
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Oc4ccccc4OC(F)(F)F)n2CCO3)ccn1
InChIInChI=1S/C23H17F3N4O3/c1-14-12-16(8-9-27-14)15-6-7-18-17(13-15)21-28-29-22(30(21)10-11-31-18)32-19-4-2-3-5-20(19)33-23(24,25)26/h2-9,12-13H,10-11H2,1H3
InChIKeyNJQURMFJVYUYIB-UHFFFAOYSA-N
XLogP5.40
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.41
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 162645412) is 10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4ccccc4OC(F)(F)F)n2CCO3)ccn1.
What is the InChIKey of 10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is NJQURMFJVYUYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c1-14-12-16(8-9-27-14)15-6-7-18-17(13-15)21-28-29-22(30(21)10-11-31-18)32-19-4-2-3-5-20(19)33-23(24,25)26/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 454.41 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 162645412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).