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-propan-2-yl-1,2,4-oxadiazole

C24H20FN7O2 — CID 118178313

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-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2ncn3c2Cn2c(COc4ccccc4)nnc2-c2cc(F)ccc2-3)n1
InChIInChI=1S/C24H20FN7O2/c1-14(2)22-27-24(34-30-22)21-19-11-31-20(12-33-16-6-4-3-5-7-16)28-29-23(31)17-10-15(25)8-9-18(17)32(19)13-26-21/h3-10,13-14H,11-12H2,1-2H3
InChIKeyJQMUYDGJWAKRPG-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.38
Rot. Bonds5

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-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazole (PubChem CID 118178313) has the molecular formula C24H20FN7O2 and a molecular weight of 457.47 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-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazole
PubChem CID118178313
Molecular FormulaC24H20FN7O2
Molecular Weight457.47 g/mol
Exact Mass457.17
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-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2ncn3c2Cn2c(COc4ccccc4)nnc2-c2cc(F)ccc2-3)n1
InChIInChI=1S/C24H20FN7O2/c1-14(2)22-27-24(34-30-22)21-19-11-31-20(12-33-16-6-4-3-5-7-16)28-29-23(31)17-10-15(25)8-9-18(17)32(19)13-26-21/h3-10,13-14H,11-12H2,1-2H3
InChIKeyJQMUYDGJWAKRPG-UHFFFAOYSA-N
XLogP4.38
TPSA96.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.38
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-propan-2-yl-1,2,4-oxadiazole with MolForge

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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-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazole (CID 118178313) 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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(-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-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is JQMUYDGJWAKRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O2/c1-14(2)22-27-24(34-30-22)21-19-11-31-20(12-33-16-6-4-3-5-7-16)28-29-23(31)17-10-15(25)8-9-18(17)32(19)13-26-21/h3-10,13-14H,11-12H2,1-2H3.
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-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 457.47 g/mol, XLogP of 4.38, 5 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-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 118178313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).