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

C23H17F3N4O3 — CID 162653133

IUPAC10-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(OC(F)(F)F)c4)n2CCO3)ccn1
InChIInChI=1S/C23H17F3N4O3/c1-14-11-16(7-8-27-14)15-5-6-20-19(12-15)21-28-29-22(30(21)9-10-31-20)32-17-3-2-4-18(13-17)33-23(24,25)26/h2-8,11-13H,9-10H2,1H3
InChIKeyZSMOTGGOUUIFRC-UHFFFAOYSA-N
MW454.41 g/mol
LogP5.40
Rot. Bonds4

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

10-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 162653133) has the molecular formula C23H17F3N4O3 and a molecular weight of 454.41 g/mol. Its IUPAC name is 10-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID162653133
Molecular FormulaC23H17F3N4O3
Molecular Weight454.41 g/mol
Exact Mass454.13
IUPAC Name10-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(OC(F)(F)F)c4)n2CCO3)ccn1
InChIInChI=1S/C23H17F3N4O3/c1-14-11-16(7-8-27-14)15-5-6-20-19(12-15)21-28-29-22(30(21)9-10-31-20)32-17-3-2-4-18(13-17)33-23(24,25)26/h2-8,11-13H,9-10H2,1H3
InChIKeyZSMOTGGOUUIFRC-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[(1S)-1-(4-tert-butylpiperazin-1-yl)ethyl]-9-methoxy-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
CID 68313019
10-(2-Methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162645412
3-[(3-Chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162648374
3-(3-Chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162648562
N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162651111
10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162653296
10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162655226
3-(2-Chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162658516
3-(3-Chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162659937
10-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162668693
10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162668988
10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162676176

Frequently Asked Questions

What is the IUPAC name of 10-(2-methyl-4-pyridinyl)-3-[3-(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-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 162653133) is 10-(2-methyl-4-pyridinyl)-3-[3-(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-[3-(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-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(OC(F)(F)F)c4)n2CCO3)ccn1.
What is the InChIKey of 10-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is ZSMOTGGOUUIFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3/c1-14-11-16(7-8-27-14)15-5-6-20-19(12-15)21-28-29-22(30(21)9-10-31-20)32-17-3-2-4-18(13-17)33-23(24,25)26/h2-8,11-13H,9-10H2,1H3.
What are the key properties of 10-(2-methyl-4-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
10-(2-methyl-4-pyridinyl)-3-[3-(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-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 162653133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).