5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

C21H17F3N6O3 — CID 169216508

IUPAC5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)-c1nn(C3CCOC3)cc1Cc1c(-c3nc(C(F)(F)F)no3)ncn1-2
InChIInChI=1S/C21H17F3N6O3/c1-31-13-2-3-15-14(7-13)17-11(8-30(27-17)12-4-5-32-9-12)6-16-18(25-10-29(15)16)19-26-20(28-33-19)21(22,23)24/h2-3,7-8,10,12H,4-6,9H2,1H3
InChIKeyMKHBEWPRWPQCAJ-UHFFFAOYSA-N
MW458.40 g/mol
LogP3.68
Rot. Bonds3

About 5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 169216508) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID169216508
Molecular FormulaC21H17F3N6O3
Molecular Weight458.40 g/mol
Exact Mass458.13
IUPAC Name5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)-c1nn(C3CCOC3)cc1Cc1c(-c3nc(C(F)(F)F)no3)ncn1-2
InChIInChI=1S/C21H17F3N6O3/c1-31-13-2-3-15-14(7-13)17-11(8-30(27-17)12-4-5-32-9-12)6-16-18(25-10-29(15)16)19-26-20(28-33-19)21(22,23)24/h2-3,7-8,10,12H,4-6,9H2,1H3
InChIKeyMKHBEWPRWPQCAJ-UHFFFAOYSA-N
XLogP3.68
TPSA93.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 169216508) is 5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is COc1ccc2c(c1)-c1nn(C3CCOC3)cc1Cc1c(-c3nc(C(F)(F)F)no3)ncn1-2.
What is the InChIKey of 5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is MKHBEWPRWPQCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c1-31-13-2-3-15-14(7-13)17-11(8-30(27-17)12-4-5-32-9-12)6-16-18(25-10-29(15)16)19-26-20(28-33-19)21(22,23)24/h2-3,7-8,10,12H,4-6,9H2,1H3.
What are the key properties of 5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?
5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 458.40 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-methoxy-10-(oxolan-3-yl)-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 169216508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).