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

C21H19BrN6O2 — CID 11305860

IUPAC5-[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
SMILESCc1noc(-c2nnc3c4c(c(OCc5ccccc5Br)nn23)C2CCC4CC2)n1
InChIInChI=1S/C21H19BrN6O2/c1-11-23-21(30-27-11)19-25-24-18-16-12-6-8-13(9-7-12)17(16)20(26-28(18)19)29-10-14-4-2-3-5-15(14)22/h2-5,12-13H,6-10H2,1H3
InChIKeyRTRIMAMBTITPNP-UHFFFAOYSA-N
MW467.33 g/mol
LogP4.58
Rot. Bonds4

About 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

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 (PubChem CID 11305860) has the molecular formula C21H19BrN6O2 and a molecular weight of 467.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID11305860
Molecular FormulaC21H19BrN6O2
Molecular Weight467.33 g/mol
Exact Mass466.08
IUPAC Name5-[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
SMILESCc1noc(-c2nnc3c4c(c(OCc5ccccc5Br)nn23)C2CCC4CC2)n1
InChIInChI=1S/C21H19BrN6O2/c1-11-23-21(30-27-11)19-25-24-18-16-12-6-8-13(9-7-12)17(16)20(26-28(18)19)29-10-14-4-2-3-5-15(14)22/h2-5,12-13H,6-10H2,1H3
InChIKeyRTRIMAMBTITPNP-UHFFFAOYSA-N
XLogP4.58
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 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-[(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
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
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
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
3-Ethyl-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]-1,2,4-oxadiazole
CID 11339061
3-Methyl-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]-1,2,4-oxadiazole
CID 11475165
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
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
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-phenyl-1,2,4-oxadiazole
CID 44347230

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(-c2nnc3c4c(c(OCc5ccccc5Br)nn23)C2CCC4CC2)n1.
What is the InChIKey of 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?
The InChIKey is RTRIMAMBTITPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN6O2/c1-11-23-21(30-27-11)19-25-24-18-16-12-6-8-13(9-7-12)17(16)20(26-28(18)19)29-10-14-4-2-3-5-15(14)22/h2-5,12-13H,6-10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 467.33 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11305860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).