3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole

C25H24FN7O3 — CID 170271490

IUPAC3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCOC1C=C2C(=CC1)n1cnc(-c3noc(C(C)C)n3)c1Cn1c(COc3cccc(F)c3)nnc12
InChIInChI=1S/C25H24FN7O3/c1-14(2)25-28-23(31-36-25)22-20-11-32-21(12-35-17-6-4-5-15(26)9-17)29-30-24(32)18-10-16(34-3)7-8-19(18)33(20)13-27-22/h4-6,8-10,13-14,16H,7,11-12H2,1-3H3
InChIKeyNHZWNOOMDZUYOI-UHFFFAOYSA-N
MW489.51 g/mol
LogP4.07
Rot. Bonds6

About 3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole

3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 170271490) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is 3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID170271490
Molecular FormulaC25H24FN7O3
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC Name3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCOC1C=C2C(=CC1)n1cnc(-c3noc(C(C)C)n3)c1Cn1c(COc3cccc(F)c3)nnc12
InChIInChI=1S/C25H24FN7O3/c1-14(2)25-28-23(31-36-25)22-20-11-32-21(12-35-17-6-4-5-15(26)9-17)29-30-24(32)18-10-16(34-3)7-8-19(18)33(20)13-27-22/h4-6,8-10,13-14,16H,7,11-12H2,1-3H3
InChIKeyNHZWNOOMDZUYOI-UHFFFAOYSA-N
XLogP4.07
TPSA105.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole (CID 170271490) is 3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole is COC1C=C2C(=CC1)n1cnc(-c3noc(C(C)C)n3)c1Cn1c(COc3cccc(F)c3)nnc12.
What is the InChIKey of 3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is NHZWNOOMDZUYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O3/c1-14(2)25-28-23(31-36-25)22-20-11-32-21(12-35-17-6-4-5-15(26)9-17)29-30-24(32)18-10-16(34-3)7-8-19(18)33(20)13-27-22/h4-6,8-10,13-14,16H,7,11-12H2,1-3H3.
What are the key properties of 3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 489.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(3-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13-hexaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 170271490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).