17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene

C22H21FNO4+ — CID 176791500

IUPAC17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene
SMILESCOc1ccc2cc3[n+](cc2c1OCCF)CCc1cc2c(cc1-3)OCCO2
InChIInChI=1S/C22H21FNO4/c1-25-19-3-2-14-10-18-16-12-21-20(26-8-9-27-21)11-15(16)4-6-24(18)13-17(14)22(19)28-7-5-23/h2-3,10-13H,4-9H2,1H3/q+1
InChIKeyXYDIXPHQTNGURK-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.48
Rot. Bonds4

About 17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene

17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene (PubChem CID 176791500) has the molecular formula C22H21FNO4+ and a molecular weight of 382.41 g/mol. Its IUPAC name is 17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene.

Molecular Properties

Compound Name17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene
PubChem CID176791500
Molecular FormulaC22H21FNO4+
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene
SMILESCOc1ccc2cc3[n+](cc2c1OCCF)CCc1cc2c(cc1-3)OCCO2
InChIInChI=1S/C22H21FNO4/c1-25-19-3-2-14-10-18-16-12-21-20(26-8-9-27-21)11-15(16)4-6-24(18)13-17(14)22(19)28-7-5-23/h2-3,10-13H,4-9H2,1H3/q+1
InChIKeyXYDIXPHQTNGURK-UHFFFAOYSA-N
XLogP3.48
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene?
The IUPAC name of 17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene (CID 176791500) is 17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene.
What is the SMILES notation for 17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene?
The canonical SMILES for 17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene is COc1ccc2cc3[n+](cc2c1OCCF)CCc1cc2c(cc1-3)OCCO2.
What is the InChIKey of 17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene?
The InChIKey is XYDIXPHQTNGURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FNO4/c1-25-19-3-2-14-10-18-16-12-21-20(26-8-9-27-21)11-15(16)4-6-24(18)13-17(14)22(19)28-7-5-23/h2-3,10-13H,4-9H2,1H3/q+1.
What are the key properties of 17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene?
17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene has a molecular weight of 382.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-fluoroethoxy)-18-methoxy-5,8-dioxa-14-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(14),2,4(9),10,15,17,19,21-octaene is sourced from PubChem (CID 176791500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).