7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine

C20H18F3N3O — CID 14913499

IUPAC7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
SMILESCN1CCN2C(C(F)(F)F)=NOC2(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C20H18F3N3O/c1-25-12-13-26-18(20(21,22)23)24-27-19(26,16-10-6-3-7-11-16)14-17(25)15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3
InChIKeyAIRYGRHKLLACSH-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.03
Rot. Bonds2

About 7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine

7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine (PubChem CID 14913499) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine.

Molecular Properties

Compound Name7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
PubChem CID14913499
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
SMILESCN1CCN2C(C(F)(F)F)=NOC2(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C20H18F3N3O/c1-25-12-13-26-18(20(21,22)23)24-27-19(26,16-10-6-3-7-11-16)14-17(25)15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3
InChIKeyAIRYGRHKLLACSH-UHFFFAOYSA-N
XLogP4.03
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine with MolForge

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Related Compounds

4,5-Dimethyl-3,5-diphenyl-4,5-dihydro-1,2,4-oxadiazole
CID 7113042
3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
CID 70230616
5-Benzyl-4-butyl-3-(2-fluorophenyl)-5-methyl-1,2,4-oxadiazole
CID 89515446
7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5H,6H,7H,9aH-[1,4]diazepino[1,7-d][1,2,4]oxadiazole
CID 14913496
(5S)-4,5-dimethyl-3,5-diphenyl-1,2,4-oxadiazole
CID 1202583
7-Methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
CID 11382441
4,5-Dimethyl-3,5-diphenyl-1,2,4-oxadiazole
CID 22303122

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The IUPAC name of 7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine (CID 14913499) is 7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine.
What is the SMILES notation for 7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The canonical SMILES for 7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine is CN1CCN2C(C(F)(F)F)=NOC2(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of 7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The InChIKey is AIRYGRHKLLACSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-25-12-13-26-18(20(21,22)23)24-27-19(26,16-10-6-3-7-11-16)14-17(25)15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3.
What are the key properties of 7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine has a molecular weight of 373.38 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine is sourced from PubChem (CID 14913499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).