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

C22H16FN7O — CID 118177813

IUPAC5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ncn3c2Cc2c(Cc4ccccc4)nnn2-c2cc(F)ccc2-3)n1
InChIInChI=1S/C22H16FN7O/c1-13-25-22(31-27-13)21-20-11-18-16(9-14-5-3-2-4-6-14)26-28-30(18)19-10-15(23)7-8-17(19)29(20)12-24-21/h2-8,10,12H,9,11H2,1H3
InChIKeyZUIBOAXXNUTCNS-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.45
Rot. Bonds3

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

5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole (PubChem CID 118177813) has the molecular formula C22H16FN7O and a molecular weight of 413.42 g/mol. Its IUPAC name is 5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole
PubChem CID118177813
Molecular FormulaC22H16FN7O
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2ncn3c2Cc2c(Cc4ccccc4)nnn2-c2cc(F)ccc2-3)n1
InChIInChI=1S/C22H16FN7O/c1-13-25-22(31-27-13)21-20-11-18-16(9-14-5-3-2-4-6-14)26-28-30(18)19-10-15(23)7-8-17(19)29(20)12-24-21/h2-8,10,12H,9,11H2,1H3
InChIKeyZUIBOAXXNUTCNS-UHFFFAOYSA-N
XLogP3.45
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole (CID 118177813) is 5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2ncn3c2Cc2c(Cc4ccccc4)nnn2-c2cc(F)ccc2-3)n1.
What is the InChIKey of 5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole?
The InChIKey is ZUIBOAXXNUTCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O/c1-13-25-22(31-27-13)21-20-11-18-16(9-14-5-3-2-4-6-14)26-28-30(18)19-10-15(23)7-8-17(19)29(20)12-24-21/h2-8,10,12H,9,11H2,1H3.
What are the key properties of 5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole?
5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole has a molecular weight of 413.42 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-benzyl-16-fluoro-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 118177813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).