5-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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

C23H15F4N7O2 — CID 146366628

IUPAC5-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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(Cc4ccc(F)cc4)nnn2-c2cc(OC(F)(F)F)ccc2-3)n1
InChIInChI=1S/C23H15F4N7O2/c1-12-29-22(36-31-12)21-20-10-18-16(8-13-2-4-14(24)5-3-13)30-32-34(18)19-9-15(35-23(25,26)27)6-7-17(19)33(20)11-28-21/h2-7,9,11H,8,10H2,1H3
InChIKeyUKSRSIQGUHWQPB-UHFFFAOYSA-N
MW497.41 g/mol
LogP4.34
Rot. Bonds4

About 5-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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 146366628) has the molecular formula C23H15F4N7O2 and a molecular weight of 497.41 g/mol. Its IUPAC name is 5-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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 CID146366628
Molecular FormulaC23H15F4N7O2
Molecular Weight497.41 g/mol
Exact Mass497.12
IUPAC Name5-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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(Cc4ccc(F)cc4)nnn2-c2cc(OC(F)(F)F)ccc2-3)n1
InChIInChI=1S/C23H15F4N7O2/c1-12-29-22(36-31-12)21-20-10-18-16(8-13-2-4-14(24)5-3-13)30-32-34(18)19-9-15(35-23(25,26)27)6-7-17(19)33(20)11-28-21/h2-7,9,11H,8,10H2,1H3
InChIKeyUKSRSIQGUHWQPB-UHFFFAOYSA-N
XLogP4.34
TPSA96.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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 146366628) is 5-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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(Cc4ccc(F)cc4)nnn2-c2cc(OC(F)(F)F)ccc2-3)n1.
What is the InChIKey of 5-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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 UKSRSIQGUHWQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N7O2/c1-12-29-22(36-31-12)21-20-10-18-16(8-13-2-4-14(24)5-3-13)30-32-34(18)19-9-15(35-23(25,26)27)6-7-17(19)33(20)11-28-21/h2-7,9,11H,8,10H2,1H3.
What are the key properties of 5-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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 497.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4-fluorophenyl)methyl]-16-(trifluoromethoxy)-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 146366628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).