3-[5-[(3,4-difluorophenoxy)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

C23H17F2N7O3 — CID 118178288

IUPAC3-[5-[(3,4-difluorophenoxy)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)c(F)c3)c1Cc1c(-c3noc(C)n3)ncn1-2
InChIInChI=1S/C23H17F2N7O3/c1-12-27-23(29-35-12)22-21-9-19-17(10-34-14-3-5-15(24)16(25)7-14)28-30-32(19)20-8-13(33-2)4-6-18(20)31(21)11-26-22/h3-8,11H,9-10H2,1-2H3
InChIKeyJBLLJUOLMVRWFP-UHFFFAOYSA-N
MW477.43 g/mol
LogP3.58
Rot. Bonds5

About 3-[5-[(3,4-difluorophenoxy)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-[(3,4-difluorophenoxy)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 118178288) has the molecular formula C23H17F2N7O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 3-[5-[(3,4-difluorophenoxy)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-[(3,4-difluorophenoxy)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 CID118178288
Molecular FormulaC23H17F2N7O3
Molecular Weight477.43 g/mol
Exact Mass477.14
IUPAC Name3-[5-[(3,4-difluorophenoxy)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)c(F)c3)c1Cc1c(-c3noc(C)n3)ncn1-2
InChIInChI=1S/C23H17F2N7O3/c1-12-27-23(29-35-12)22-21-9-19-17(10-34-14-3-5-15(24)16(25)7-14)28-30-32(19)20-8-13(33-2)4-6-18(20)31(21)11-26-22/h3-8,11H,9-10H2,1-2H3
InChIKeyJBLLJUOLMVRWFP-UHFFFAOYSA-N
XLogP3.58
TPSA105.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[(3,4-difluorophenoxy)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3,4-difluorophenoxy)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-[(3,4-difluorophenoxy)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 118178288) is 3-[5-[(3,4-difluorophenoxy)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-[(3,4-difluorophenoxy)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-[(3,4-difluorophenoxy)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)c(F)c3)c1Cc1c(-c3noc(C)n3)ncn1-2.
What is the InChIKey of 3-[5-[(3,4-difluorophenoxy)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 JBLLJUOLMVRWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N7O3/c1-12-27-23(29-35-12)22-21-9-19-17(10-34-14-3-5-15(24)16(25)7-14)28-30-32(19)20-8-13(33-2)4-6-18(20)31(21)11-26-22/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 3-[5-[(3,4-difluorophenoxy)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-[(3,4-difluorophenoxy)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 477.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3,4-difluorophenoxy)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 118178288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).