3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole

C23H18FN7O3 — CID 118178331

IUPAC3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)-n1nnc(COc3ccc(F)cc3)c1Cc1c(-c3noc(C)n3)ncn1-2
InChIInChI=1S/C23H18FN7O3/c1-13-26-23(28-34-13)22-21-10-19-17(11-33-15-5-3-14(24)4-6-15)27-29-31(19)20-9-16(32-2)7-8-18(20)30(21)12-25-22/h3-9,12H,10-11H2,1-2H3
InChIKeyDNAFJGUBZSAIPO-UHFFFAOYSA-N
MW459.44 g/mol
LogP3.44
Rot. Bonds5

About 3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole

3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole (PubChem CID 118178331) has the molecular formula C23H18FN7O3 and a molecular weight of 459.44 g/mol. Its IUPAC name is 3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole
PubChem CID118178331
Molecular FormulaC23H18FN7O3
Molecular Weight459.44 g/mol
Exact Mass459.15
IUPAC Name3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)-n1nnc(COc3ccc(F)cc3)c1Cc1c(-c3noc(C)n3)ncn1-2
InChIInChI=1S/C23H18FN7O3/c1-13-26-23(28-34-13)22-21-10-19-17(11-33-15-5-3-14(24)4-6-15)27-29-31(19)20-9-16(32-2)7-8-18(20)30(21)12-25-22/h3-9,12H,10-11H2,1-2H3
InChIKeyDNAFJGUBZSAIPO-UHFFFAOYSA-N
XLogP3.44
TPSA105.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole (CID 118178331) is 3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole is COc1ccc2c(c1)-n1nnc(COc3ccc(F)cc3)c1Cc1c(-c3noc(C)n3)ncn1-2.
What is the InChIKey of 3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole?
The InChIKey is DNAFJGUBZSAIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O3/c1-13-26-23(28-34-13)22-21-10-19-17(11-33-15-5-3-14(24)4-6-15)27-29-31(19)20-9-16(32-2)7-8-18(20)30(21)12-25-22/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole?
3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole has a molecular weight of 459.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-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]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 118178331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).