3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole

C21H20N6O2 — CID 11486041

IUPAC3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCc1noc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIInChI=1S/C21H20N6O2/c1-12-22-16(29-26-12)11-28-21-18-14-9-7-13(8-10-14)17(18)20-24-23-19(27(20)25-21)15-5-3-2-4-6-15/h2-6,13-14H,7-11H2,1H3
InChIKeySBEYFGRWTIYTGH-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.82
Rot. Bonds4

About 3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole

3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole (PubChem CID 11486041) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole
PubChem CID11486041
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole
SMILESCc1noc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIInChI=1S/C21H20N6O2/c1-12-22-16(29-26-12)11-28-21-18-14-9-7-13(8-10-14)17(18)20-24-23-19(27(20)25-21)15-5-3-2-4-6-15/h2-6,13-14H,7-11H2,1H3
InChIKeySBEYFGRWTIYTGH-UHFFFAOYSA-N
XLogP3.82
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-Methyl-5-[9-(pyridin-2-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole
CID 11303820
5-[9-[(2-Bromophenyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-3-methyl-1,2,4-oxadiazole
CID 11305860
5-[9-[(5,6-Dimethyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-3-methyl-1,2,4-oxadiazole
CID 11316040
3-Methyl-5-[9-(pyridin-3-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole
CID 11429190
2-[[6-(3-Methyl-1,2,4-oxadiazol-5-yl)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl]oxymethyl]benzonitrile
CID 11441341
9-[(2-Methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11773617
6-Phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11177494
5-[9-(Isoquinolin-3-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-3-methyl-1,2,4-oxadiazole
CID 11464810
9-[(3,6-Dimethyl-2-pyridinyl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11750242
3-Methyl-5-[9-[(1-oxidopyridin-1-ium-2-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-1,2,4-oxadiazole
CID 11153957
9-[(1-methyl-1H-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetraazatetracyclo[9.2.2.0^{2,10}.0^{3,7}]pentadeca-2(10),3,5,8-tetraene
CID 11188367
5-[9-[(6-Methyl-2-pyridinyl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-6-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 11270395

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole (CID 11486041) is 3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole is Cc1noc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1.
What is the InChIKey of 3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole?
The InChIKey is SBEYFGRWTIYTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-12-22-16(29-26-12)11-28-21-18-14-9-7-13(8-10-14)17(18)20-24-23-19(27(20)25-21)15-5-3-2-4-6-15/h2-6,13-14H,7-11H2,1H3.
What are the key properties of 3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole?
3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole has a molecular weight of 388.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 11486041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).