11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C22H22N6O3 — CID 87052639

IUPAC11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(-c2noc(CCCC(=O)N3CCc4nc5cc[nH]n5c(=O)c4C3)n2)cc1
InChIInChI=1S/C22H22N6O3/c1-14-5-7-15(8-6-14)21-25-19(31-26-21)3-2-4-20(29)27-12-10-17-16(13-27)22(30)28-18(24-17)9-11-23-28/h5-9,11,23H,2-4,10,12-13H2,1H3
InChIKeyVXBZYJVRIWVTCB-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.29
Rot. Bonds5

About 11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052639) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052639
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(-c2noc(CCCC(=O)N3CCc4nc5cc[nH]n5c(=O)c4C3)n2)cc1
InChIInChI=1S/C22H22N6O3/c1-14-5-7-15(8-6-14)21-25-19(31-26-21)3-2-4-20(29)27-12-10-17-16(13-27)22(30)28-18(24-17)9-11-23-28/h5-9,11,23H,2-4,10,12-13H2,1H3
InChIKeyVXBZYJVRIWVTCB-UHFFFAOYSA-N
XLogP2.29
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55621672
11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052537
1-(4-methylphenyl)-4-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butane-1,4-dione
CID 55647099
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylbutan-1-one
CID 119400800
1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 131936248
1-(4-aminopiperidin-1-yl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
CID 119375212
9-methyl-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-1,9-diazaspiro[4.5]decan-10-one
CID 162633044
3-methyl-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]butan-1-one
CID 55652242
2-(methylamino)-1-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]ethanone
CID 120703681
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one;hydrochloride
CID 120658030
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560523
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146120983

Frequently Asked Questions

What is the IUPAC name of 11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052639) is 11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1ccc(-c2noc(CCCC(=O)N3CCc4nc5cc[nH]n5c(=O)c4C3)n2)cc1.
What is the InChIKey of 11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is VXBZYJVRIWVTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-14-5-7-15(8-6-14)21-25-19(31-26-21)3-2-4-20(29)27-12-10-17-16(13-27)22(30)28-18(24-17)9-11-23-28/h5-9,11,23H,2-4,10,12-13H2,1H3.
What are the key properties of 11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 418.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).