5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole

C17H14BrN7O2 — CID 135228234

IUPAC5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole
SMILESCOCc1nnc2n1Cc1c(-c3nc(C)no3)ncn1-c1ccc(Br)cc1-2
InChIInChI=1S/C17H14BrN7O2/c1-9-20-17(27-23-9)15-13-6-24-14(7-26-2)21-22-16(24)11-5-10(18)3-4-12(11)25(13)8-19-15/h3-5,8H,6-7H2,1-2H3
InChIKeyNFYZGRHQDVOYPD-UHFFFAOYSA-N
MW428.25 g/mol
LogP2.76
Rot. Bonds3

About 5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole

5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 135228234) has the molecular formula C17H14BrN7O2 and a molecular weight of 428.25 g/mol. Its IUPAC name is 5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID135228234
Molecular FormulaC17H14BrN7O2
Molecular Weight428.25 g/mol
Exact Mass427.04
IUPAC Name5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole
SMILESCOCc1nnc2n1Cc1c(-c3nc(C)no3)ncn1-c1ccc(Br)cc1-2
InChIInChI=1S/C17H14BrN7O2/c1-9-20-17(27-23-9)15-13-6-24-14(7-26-2)21-22-16(24)11-5-10(18)3-4-12(11)25(13)8-19-15/h3-5,8H,6-7H2,1-2H3
InChIKeyNFYZGRHQDVOYPD-UHFFFAOYSA-N
XLogP2.76
TPSA96.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole (CID 135228234) is 5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole is COCc1nnc2n1Cc1c(-c3nc(C)no3)ncn1-c1ccc(Br)cc1-2.
What is the InChIKey of 5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is NFYZGRHQDVOYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN7O2/c1-9-20-17(27-23-9)15-13-6-24-14(7-26-2)21-22-16(24)11-5-10(18)3-4-12(11)25(13)8-19-15/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole?
5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 428.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-bromo-9-(methoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 135228234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).