5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole

C21H17F3N6O2 — CID 169216443

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

5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 169216443) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
• PubChem CID: 169216443
• Molecular Formula: C21H17F3N6O2
• Molecular Weight: 442.40 g/mol
• Exact Mass: 442.14
• IUPAC Name: 5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole
• SMILES: COc1ccc2c(c1)-c1c(cnn1CC1CC1)Cc1c(-c3nc(C(F)(F)F)no3)ncn1-2
• InChI: InChI=1S/C21H17F3N6O2/c1-31-13-4-5-15-14(7-13)18-12(8-26-30(18)9-11-2-3-11)6-16-17(25-10-29(15)16)19-27-20(28-32-19)21(22,23)24/h4-5,7-8,10-11H,2-3,6,9H2,1H3
• InChIKey: GDSTXQLUDGOPOB-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 83.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.40
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?

The IUPAC name of 5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 169216443) is 5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole.

What is the SMILES notation for 5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?

The canonical SMILES for 5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is COc1ccc2c(c1)-c1c(cnn1CC1CC1)Cc1c(-c3nc(C(F)(F)F)no3)ncn1-2.

What is the InChIKey of 5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?

The InChIKey is GDSTXQLUDGOPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-31-13-4-5-15-14(7-13)18-12(8-26-30(18)9-11-2-3-11)6-16-17(25-10-29(15)16)19-27-20(28-32-19)21(22,23)24/h4-5,7-8,10-11H,2-3,6,9H2,1H3.

What are the key properties of 5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole?

5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 442.40 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[11-(cyclopropylmethyl)-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 169216443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).