5-[15-fluoro-9-(phenoxymethyl)-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

C22H16FN7O2 — CID 118178260

IUPAC5-[15-fluoro-9-(phenoxymethyl)-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
SMILESCc1noc(-c2ncn3c2Cn2c(COc4ccccc4)nnc2-c2cc(F)ccc2-3)n1
InChIInChI=1S/C22H16FN7O2/c1-13-25-22(32-28-13)20-18-10-29-19(11-31-15-5-3-2-4-6-15)26-27-21(29)16-9-14(23)7-8-17(16)30(18)12-24-20/h2-9,12H,10-11H2,1H3
InChIKeyNASIRJGROCZMMT-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.57
Rot. Bonds4

About 5-[15-fluoro-9-(phenoxymethyl)-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-fluoro-9-(phenoxymethyl)-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 118178260) has the molecular formula C22H16FN7O2 and a molecular weight of 429.42 g/mol. Its IUPAC name is 5-[15-fluoro-9-(phenoxymethyl)-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-fluoro-9-(phenoxymethyl)-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 CID118178260
Molecular FormulaC22H16FN7O2
Molecular Weight429.42 g/mol
Exact Mass429.13
IUPAC Name5-[15-fluoro-9-(phenoxymethyl)-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
SMILESCc1noc(-c2ncn3c2Cn2c(COc4ccccc4)nnc2-c2cc(F)ccc2-3)n1
InChIInChI=1S/C22H16FN7O2/c1-13-25-22(32-28-13)20-18-10-29-19(11-31-15-5-3-2-4-6-15)26-27-21(29)16-9-14(23)7-8-17(16)30(18)12-24-20/h2-9,12H,10-11H2,1H3
InChIKeyNASIRJGROCZMMT-UHFFFAOYSA-N
XLogP3.57
TPSA96.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[15-fluoro-9-(phenoxymethyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[15-fluoro-9-(phenoxymethyl)-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-fluoro-9-(phenoxymethyl)-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 118178260) is 5-[15-fluoro-9-(phenoxymethyl)-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-fluoro-9-(phenoxymethyl)-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-fluoro-9-(phenoxymethyl)-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 Cc1noc(-c2ncn3c2Cn2c(COc4ccccc4)nnc2-c2cc(F)ccc2-3)n1.
What is the InChIKey of 5-[15-fluoro-9-(phenoxymethyl)-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 NASIRJGROCZMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O2/c1-13-25-22(32-28-13)20-18-10-29-19(11-31-15-5-3-2-4-6-15)26-27-21(29)16-9-14(23)7-8-17(16)30(18)12-24-20/h2-9,12H,10-11H2,1H3.
What are the key properties of 5-[15-fluoro-9-(phenoxymethyl)-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-fluoro-9-(phenoxymethyl)-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 429.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-fluoro-9-(phenoxymethyl)-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 118178260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).