3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole

C26H24FN7O3 — CID 118178053

IUPAC3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)-c1nnc(COCc3ccccc3F)n1Cc1c(-c3noc(C(C)C)n3)ncn1-2
InChIInChI=1S/C26H24FN7O3/c1-15(2)26-29-24(32-37-26)23-21-11-33-22(13-36-12-16-6-4-5-7-19(16)27)30-31-25(33)18-10-17(35-3)8-9-20(18)34(21)14-28-23/h4-10,14-15H,11-13H2,1-3H3
InChIKeyGKRHIRIJWKMAMS-UHFFFAOYSA-N
MW501.52 g/mol
LogP4.53
Rot. Bonds7

About 3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole

3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 118178053) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is 3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID118178053
Molecular FormulaC26H24FN7O3
Molecular Weight501.52 g/mol
Exact Mass501.19
IUPAC Name3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)-c1nnc(COCc3ccccc3F)n1Cc1c(-c3noc(C(C)C)n3)ncn1-2
InChIInChI=1S/C26H24FN7O3/c1-15(2)26-29-24(32-37-26)23-21-11-33-22(13-36-12-16-6-4-5-7-19(16)27)30-31-25(33)18-10-17(35-3)8-9-20(18)34(21)14-28-23/h4-10,14-15H,11-13H2,1-3H3
InChIKeyGKRHIRIJWKMAMS-UHFFFAOYSA-N
XLogP4.53
TPSA105.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-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-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole (CID 118178053) is 3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole is COc1ccc2c(c1)-c1nnc(COCc3ccccc3F)n1Cc1c(-c3noc(C(C)C)n3)ncn1-2.
What is the InChIKey of 3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is GKRHIRIJWKMAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O3/c1-15(2)26-29-24(32-37-26)23-21-11-33-22(13-36-12-16-6-4-5-7-19(16)27)30-31-25(33)18-10-17(35-3)8-9-20(18)34(21)14-28-23/h4-10,14-15H,11-13H2,1-3H3.
What are the key properties of 3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 501.52 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(2-fluorophenyl)methoxymethyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 118178053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).