3-[5-[(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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

C24H22FN7O3 — CID 123559222

IUPAC3-[5-[(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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(COC3(C)C=C(F)C=CC3)c1Cc1c(-c3noc(C)n3)ncn1-2
InChIInChI=1S/C24H22FN7O3/c1-14-27-23(29-35-14)22-21-10-19-17(12-34-24(2)8-4-5-15(25)11-24)28-30-32(19)20-9-16(33-3)6-7-18(20)31(21)13-26-22/h4-7,9,11,13H,8,10,12H2,1-3H3
InChIKeyUSUMSPIWIPYKCF-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.81
Rot. Bonds5

About 3-[5-[(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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 123559222) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 3-[5-[(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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 CID123559222
Molecular FormulaC24H22FN7O3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC Name3-[5-[(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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(COC3(C)C=C(F)C=CC3)c1Cc1c(-c3noc(C)n3)ncn1-2
InChIInChI=1S/C24H22FN7O3/c1-14-27-23(29-35-14)22-21-10-19-17(12-34-24(2)8-4-5-15(25)11-24)28-30-32(19)20-9-16(33-3)6-7-18(20)31(21)13-26-22/h4-7,9,11,13H,8,10,12H2,1-3H3
InChIKeyUSUMSPIWIPYKCF-UHFFFAOYSA-N
XLogP3.81
TPSA105.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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-[(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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 123559222) is 3-[5-[(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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(COC3(C)C=C(F)C=CC3)c1Cc1c(-c3noc(C)n3)ncn1-2.
What is the InChIKey of 3-[5-[(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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 USUMSPIWIPYKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-14-27-23(29-35-14)22-21-10-19-17(12-34-24(2)8-4-5-15(25)11-24)28-30-32(19)20-9-16(33-3)6-7-18(20)31(21)13-26-22/h4-7,9,11,13H,8,10,12H2,1-3H3.
What are the key properties of 3-[5-[(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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 475.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)oxymethyl]-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 123559222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).