5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole

C25H20FN7O3 — CID 118178282

IUPAC5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)-n1nnc(COc3ccccc3F)c1Cc1c(-c3noc(C4CC4)n3)ncn1-2
InChIInChI=1S/C25H20FN7O3/c1-34-15-8-9-18-20(10-15)33-19(17(29-31-33)12-35-22-5-3-2-4-16(22)26)11-21-23(27-13-32(18)21)24-28-25(36-30-24)14-6-7-14/h2-5,8-10,13-14H,6-7,11-12H2,1H3
InChIKeyKZIAVXPIKJNVNB-UHFFFAOYSA-N
MW485.48 g/mol
LogP4.01
Rot. Bonds6

About 5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole

5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole (PubChem CID 118178282) has the molecular formula C25H20FN7O3 and a molecular weight of 485.48 g/mol. Its IUPAC name is 5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole
PubChem CID118178282
Molecular FormulaC25H20FN7O3
Molecular Weight485.48 g/mol
Exact Mass485.16
IUPAC Name5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)-n1nnc(COc3ccccc3F)c1Cc1c(-c3noc(C4CC4)n3)ncn1-2
InChIInChI=1S/C25H20FN7O3/c1-34-15-8-9-18-20(10-15)33-19(17(29-31-33)12-35-22-5-3-2-4-16(22)26)11-21-23(27-13-32(18)21)24-28-25(36-30-24)14-6-7-14/h2-5,8-10,13-14H,6-7,11-12H2,1H3
InChIKeyKZIAVXPIKJNVNB-UHFFFAOYSA-N
XLogP4.01
TPSA105.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole?
The IUPAC name of 5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole (CID 118178282) is 5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole.
What is the SMILES notation for 5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole?
The canonical SMILES for 5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole is COc1ccc2c(c1)-n1nnc(COc3ccccc3F)c1Cc1c(-c3noc(C4CC4)n3)ncn1-2.
What is the InChIKey of 5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole?
The InChIKey is KZIAVXPIKJNVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O3/c1-34-15-8-9-18-20(10-15)33-19(17(29-31-33)12-35-22-5-3-2-4-16(22)26)11-21-23(27-13-32(18)21)24-28-25(36-30-24)14-6-7-14/h2-5,8-10,13-14H,6-7,11-12H2,1H3.
What are the key properties of 5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole?
5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole has a molecular weight of 485.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[5-[(2-fluorophenoxy)methyl]-16-methoxy-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]-1,2,4-oxadiazole is sourced from PubChem (CID 118178282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).