17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene

C44H47F3N2O8 — CID 144739992

About 17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene

17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene (PubChem CID 144739992) has the molecular formula C44H47F3N2O8 and a molecular weight of 788.86 g/mol. Its IUPAC name is 17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene.

Molecular Properties

• Compound Name: 17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
• PubChem CID: 144739992
• Molecular Formula: C44H47F3N2O8
• Molecular Weight: 788.86 g/mol
• Exact Mass: 788.33
• IUPAC Name: 17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
• SMILES: CCCOc1cc2c(cc1OC)CN1CCc3cc4c(cc3C1C2)OCO4.COc1cc2c(cc1OCCC(F)(F)F)CC1c3cc4c(cc3CCN1C2)OCO4
• InChI: InChI=1S/C22H22F3NO4.C22H25NO4/c1-27-18-9-15-11-26-4-2-13-7-20-21(30-12-29-20)10-16(13)17(26)6-14(15)8-19(18)28-5-3-22(23,24)25;1-3-6-25-20-9-15-7-18-17-11-22-21(26-13-27-22)8-14(17)4-5-23(18)12-16(15)10-19(20)24-2/h7-10,17H,2-6,11-12H2,1H3;8-11,18H,3-7,12-13H2,1-2H3
• InChIKey: MMKSDUYWYONOOI-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 80.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.86
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene?

The IUPAC name of 17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene (CID 144739992) is 17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene.

What is the SMILES notation for 17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene?

The canonical SMILES for 17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene is CCCOc1cc2c(cc1OC)CN1CCc3cc4c(cc3C1C2)OCO4.COc1cc2c(cc1OCCC(F)(F)F)CC1c3cc4c(cc3CCN1C2)OCO4.

What is the InChIKey of 17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene?

The InChIKey is MMKSDUYWYONOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4.C22H25NO4/c1-27-18-9-15-11-26-4-2-13-7-20-21(30-12-29-20)10-16(13)17(26)6-14(15)8-19(18)28-5-3-22(23,24)25;1-3-6-25-20-9-15-7-18-17-11-22-21(26-13-27-22)8-14(17)4-5-23(18)12-16(15)10-19(20)24-2/h7-10,17H,2-6,11-12H2,1H3;8-11,18H,3-7,12-13H2,1-2H3.

What are the key properties of 17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene?

17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene has a molecular weight of 788.86 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene is sourced from PubChem (CID 144739992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).