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

C22H25N3O — CID 11382441

IUPAC7-methyl-9a-phenyl-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=CN(C)CCN23)c(C)c1
InChIInChI=1S/C22H25N3O/c1-16-14-17(2)20(18(3)15-16)21-23-26-22(19-8-6-5-7-9-19)10-11-24(4)12-13-25(21)22/h5-11,14-15H,12-13H2,1-4H3
InChIKeyDMSRDTIRPKSXND-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.92
Rot. Bonds2

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

7-methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine (PubChem CID 11382441) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 7-methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine.

Molecular Properties

Compound Name7-methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
PubChem CID11382441
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name7-methyl-9a-phenyl-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=CN(C)CCN23)c(C)c1
InChIInChI=1S/C22H25N3O/c1-16-14-17(2)20(18(3)15-16)21-23-26-22(19-8-6-5-7-9-19)10-11-24(4)12-13-25(21)22/h5-11,14-15H,12-13H2,1-4H3
InChIKeyDMSRDTIRPKSXND-UHFFFAOYSA-N
XLogP3.92
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Dimethyl-3,5-diphenyl-4,5-dihydro-1,2,4-oxadiazole
CID 7113042
7-Methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
CID 14913499
3-Phenyl-10bh-1,2,4-oxadiazolo[5,4-a]isoquinoline
CID 582219
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
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
(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-4-butyl-5-methyl-3-naphthalen-2-yl-1,2,4-oxadiazole
CID 89515716
5-Benzyl-4-butyl-5-methyl-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 90444101

Frequently Asked Questions

What is the IUPAC name of 7-methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The IUPAC name of 7-methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine (CID 11382441) is 7-methyl-9a-phenyl-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-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The canonical SMILES for 7-methyl-9a-phenyl-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=CN(C)CCN23)c(C)c1.
What is the InChIKey of 7-methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
The InChIKey is DMSRDTIRPKSXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-16-14-17(2)20(18(3)15-16)21-23-26-22(19-8-6-5-7-9-19)10-11-24(4)12-13-25(21)22/h5-11,14-15H,12-13H2,1-4H3.
What are the key properties of 7-methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine?
7-methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine has a molecular weight of 347.46 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9a-phenyl-3-(2,4,6-trimethylphenyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine is sourced from PubChem (CID 11382441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).