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

C28H29N3O — CID 14913496

IUPAC7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
SMILESCc1cc(C)c(C2=NOC3(c4ccccc4)C=C(c4ccccc4)N(C)CCN23)c(C)c1
InChIInChI=1S/C28H29N3O/c1-20-17-21(2)26(22(3)18-20)27-29-32-28(24-13-9-6-10-14-24)19-25(23-11-7-5-8-12-23)30(4)15-16-31(27)28/h5-14,17-19H,15-16H2,1-4H3
InChIKeyMKQJQLFKESJBPY-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.45
Rot. Bonds3

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

7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine (PubChem CID 14913496) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine.

Molecular Properties

Compound Name7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
PubChem CID14913496
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
SMILESCc1cc(C)c(C2=NOC3(c4ccccc4)C=C(c4ccccc4)N(C)CCN23)c(C)c1
InChIInChI=1S/C28H29N3O/c1-20-17-21(2)26(22(3)18-20)27-29-32-28(24-13-9-6-10-14-24)19-25(23-11-7-5-8-12-23)30(4)15-16-31(27)28/h5-14,17-19H,15-16H2,1-4H3
InChIKeyMKQJQLFKESJBPY-UHFFFAOYSA-N
XLogP5.45
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-Methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
CID 14913499
7,8,9a-Trimethyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
CID 11231859
(1R,3R)-1-methyl-3-phenyl-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 14642134
3-(4-Chlorophenyl)-7-methyl-8,9a-diphenyl-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
CID 14913498
(1S,3S)-1,3-diphenyl-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 21598913
(1S,3S)-1-methyl-3-phenyl-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 101526730
3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-(2,4-dimethylphenyl)-2,5-dihydro-1,2-oxazole
CID 57111562
5-Benzyl-5-methyl-4-(2-methylpropyl)-3-naphthalen-2-yl-1,2,4-oxadiazole
CID 89515563
5-Benzyl-5-methyl-4-(2-methylpropyl)-3-naphthalen-1-yl-1,2,4-oxadiazole
CID 89515602
5-Benzyl-4-butyl-5-methyl-3-naphthalen-1-yl-1,2,4-oxadiazole
CID 89515654
5-Benzyl-4-butyl-5-methyl-3-naphthalen-2-yl-1,2,4-oxadiazole
CID 89515716
(5S,9'aR)-7'-methyl-9'a-phenyl-3,3'-bis(2,4,6-trimethylphenyl)spiro[4H-1,2-oxazole-5,8'-6,9-dihydro-5H-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine]
CID 11329892

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The IUPAC name of 7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine (CID 14913496) is 7-methyl-8,9a-diphenyl-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-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The canonical SMILES for 7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine is Cc1cc(C)c(C2=NOC3(c4ccccc4)C=C(c4ccccc4)N(C)CCN23)c(C)c1.
What is the InChIKey of 7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The InChIKey is MKQJQLFKESJBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O/c1-20-17-21(2)26(22(3)18-20)27-29-32-28(24-13-9-6-10-14-24)19-25(23-11-7-5-8-12-23)30(4)15-16-31(27)28/h5-14,17-19H,15-16H2,1-4H3.
What are the key properties of 7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
7-methyl-8,9a-diphenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine has a molecular weight of 423.56 g/mol, XLogP of 5.45, 3 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-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine is sourced from PubChem (CID 14913496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).