2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole

C23H17N3O — CID 165411742

IUPAC2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(N3c4ccccc4C=Cc4ccccc43)o2)cc1
InChIInChI=1S/C23H17N3O/c1-16-10-12-19(13-11-16)22-24-25-23(27-22)26-20-8-4-2-6-17(20)14-15-18-7-3-5-9-21(18)26/h2-15H,1H3
InChIKeyRHDACTICYFAVHP-UHFFFAOYSA-N
MW351.41 g/mol
LogP6.00
Rot. Bonds2

About 2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole

2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 165411742) has the molecular formula C23H17N3O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID165411742
Molecular FormulaC23H17N3O
Molecular Weight351.41 g/mol
Exact Mass351.14
IUPAC Name2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(N3c4ccccc4C=Cc4ccccc43)o2)cc1
InChIInChI=1S/C23H17N3O/c1-16-10-12-19(13-11-16)22-24-25-23(27-22)26-20-8-4-2-6-17(20)14-15-18-7-3-5-9-21(18)26/h2-15H,1H3
InChIKeyRHDACTICYFAVHP-UHFFFAOYSA-N
XLogP6.00
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-benzo[b][1]benzazepin-11-yl-1,3,4-oxadiazol-2-amine
CID 110168823
5-benzo[b][1]benzazepin-11-yl-N-phenyl-1,3,4-oxadiazol-2-amine
CID 110168819
2-(4-methylphenyl)-5-piperazin-1-yl-1,3,4-oxadiazole
CID 28808850
1-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidine-2,5-dione
CID 121013526
ethane;2-phenyl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3,4-oxadiazole
CID 144770943
2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenol;zinc
CID 158215980
2-[4-(3-methyl-10-phenylanthracen-9-yl)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 59501428
2-(4-methylphenyl)-5-[4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole
CID 20603457
4-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenol
CID 135985215
2-(4-methylphenyl)-5-phenyl-1,3,4-oxadiazin-6-one
CID 11021744
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-methyl-1,3,4-oxadiazole
CID 110168804
2-(4-methylphenyl)-5-(2-phenylethenyl)-1,3,4-oxadiazole
CID 3170416

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 165411742) is 2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(N3c4ccccc4C=Cc4ccccc43)o2)cc1.
What is the InChIKey of 2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is RHDACTICYFAVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O/c1-16-10-12-19(13-11-16)22-24-25-23(27-22)26-20-8-4-2-6-17(20)14-15-18-7-3-5-9-21(18)26/h2-15H,1H3.
What are the key properties of 2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 351.41 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b][1]benzazepin-11-yl-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 165411742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).