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

C25H19F4N7O2 — CID 146366630

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-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2ncn3c2Cc2c(Cc4ccc(F)cc4)nnn2-c2cc(OC(F)(F)F)ccc2-3)n1
InChIInChI=1S/C25H19F4N7O2/c1-13(2)23-31-24(38-33-23)22-21-11-19-17(9-14-3-5-15(26)6-4-14)32-34-36(19)20-10-16(37-25(27,28)29)7-8-18(20)35(21)12-30-22/h3-8,10,12-13H,9,11H2,1-2H3
InChIKeyQBSHNUXZHNZALX-UHFFFAOYSA-N
MW525.47 g/mol
LogP5.16
Rot. Bonds5

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-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazole (PubChem CID 146366630) has the molecular formula C25H19F4N7O2 and a molecular weight of 525.47 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-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazole
PubChem CID146366630
Molecular FormulaC25H19F4N7O2
Molecular Weight525.47 g/mol
Exact Mass525.15
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-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(-c2ncn3c2Cc2c(Cc4ccc(F)cc4)nnn2-c2cc(OC(F)(F)F)ccc2-3)n1
InChIInChI=1S/C25H19F4N7O2/c1-13(2)23-31-24(38-33-23)22-21-11-19-17(9-14-3-5-15(26)6-4-14)32-34-36(19)20-10-16(37-25(27,28)29)7-8-18(20)35(21)12-30-22/h3-8,10,12-13H,9,11H2,1-2H3
InChIKeyQBSHNUXZHNZALX-UHFFFAOYSA-N
XLogP5.16
TPSA96.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 55.16
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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazole (CID 146366630) 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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(-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-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is QBSHNUXZHNZALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O2/c1-13(2)23-31-24(38-33-23)22-21-11-19-17(9-14-3-5-15(26)6-4-14)32-34-36(19)20-10-16(37-25(27,28)29)7-8-18(20)35(21)12-30-22/h3-8,10,12-13H,9,11H2,1-2H3.
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-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 525.47 g/mol, XLogP of 5.16, 5 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-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 146366630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).