5-methyl-3-[(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 11165148

IUPAC5-methyl-3-[(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
SMILESCc1nc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)no1
InChIInChI=1S/C21H20N6O2/c1-12-22-16(26-29-12)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
InChIKeySHHPYNVQBLHDPA-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.82
Rot. Bonds4

About 5-methyl-3-[(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

5-methyl-3-[(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 11165148) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 5-methyl-3-[(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 Name5-methyl-3-[(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 CID11165148
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name5-methyl-3-[(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
SMILESCc1nc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)no1
InChIInChI=1S/C21H20N6O2/c1-12-22-16(26-29-12)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
InChIKeySHHPYNVQBLHDPA-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 5-methyl-3-[(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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(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 5-methyl-3-[(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 11165148) is 5-methyl-3-[(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 5-methyl-3-[(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 5-methyl-3-[(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 Cc1nc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)no1.
What is the InChIKey of 5-methyl-3-[(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 SHHPYNVQBLHDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-12-22-16(26-29-12)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 5-methyl-3-[(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?
5-methyl-3-[(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 5-methyl-3-[(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 11165148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).