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

C18H25N3O — CID 11231859

IUPAC7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
SMILESCC1=CC2(C)ON=C(c3c(C)cc(C)cc3C)N2CCN1C
InChIInChI=1S/C18H25N3O/c1-12-9-13(2)16(14(3)10-12)17-19-22-18(5)11-15(4)20(6)7-8-21(17)18/h9-11H,7-8H2,1-6H3
InChIKeyZQTMZLPFEQYGBB-UHFFFAOYSA-N
MW299.42 g/mol
LogP3.17
Rot. Bonds1

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

7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine (PubChem CID 11231859) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine.

Molecular Properties

Compound Name7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
PubChem CID11231859
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
SMILESCC1=CC2(C)ON=C(c3c(C)cc(C)cc3C)N2CCN1C
InChIInChI=1S/C18H25N3O/c1-12-9-13(2)16(14(3)10-12)17-19-22-18(5)11-15(4)20(6)7-8-21(17)18/h9-11H,7-8H2,1-6H3
InChIKeyZQTMZLPFEQYGBB-UHFFFAOYSA-N
XLogP3.17
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3S)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642130
(1R,3R)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642131
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
7-Methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
CID 11382441
1,3-Dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 14642129
(1S,3S)-1,3-dimethyl-6,11-bis(2,4,6-trimethylphenyl)-4,13-dioxa-5,7,10,12-tetrazatricyclo[8.3.0.03,7]trideca-5,11-diene
CID 101526729

Frequently Asked Questions

What is the IUPAC name of 7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The IUPAC name of 7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine (CID 11231859) is 7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine.
What is the SMILES notation for 7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The canonical SMILES for 7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine is CC1=CC2(C)ON=C(c3c(C)cc(C)cc3C)N2CCN1C.
What is the InChIKey of 7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The InChIKey is ZQTMZLPFEQYGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-12-9-13(2)16(14(3)10-12)17-19-22-18(5)11-15(4)20(6)7-8-21(17)18/h9-11H,7-8H2,1-6H3.
What are the key properties of 7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine has a molecular weight of 299.42 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9a-trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine is sourced from PubChem (CID 11231859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).