18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

C21H11F4NO3 — CID 71165270

IUPAC18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESCOc1ccc2c(nc3c4c(cccc42)Oc2cc(OC(F)(F)F)ccc2-3)c1F
InChIInChI=1S/C21H11F4NO3/c1-27-15-8-7-12-11-3-2-4-14-17(11)19(26-20(12)18(15)22)13-6-5-10(9-16(13)28-14)29-21(23,24)25/h2-9H,1H3
InChIKeyYPFYIZLBDIHDEZ-UHFFFAOYSA-N
MW401.32 g/mol
LogP6.21
Rot. Bonds2

About 18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (PubChem CID 71165270) has the molecular formula C21H11F4NO3 and a molecular weight of 401.32 g/mol. Its IUPAC name is 18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
PubChem CID71165270
Molecular FormulaC21H11F4NO3
Molecular Weight401.32 g/mol
Exact Mass401.07
IUPAC Name18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESCOc1ccc2c(nc3c4c(cccc42)Oc2cc(OC(F)(F)F)ccc2-3)c1F
InChIInChI=1S/C21H11F4NO3/c1-27-15-8-7-12-11-3-2-4-14-17(11)19(26-20(12)18(15)22)13-6-5-10(9-16(13)28-14)29-21(23,24)25/h2-9H,1H3
InChIKeyYPFYIZLBDIHDEZ-UHFFFAOYSA-N
XLogP6.21
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.32
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The IUPAC name of 18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (CID 71165270) is 18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene.
What is the SMILES notation for 18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The canonical SMILES for 18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is COc1ccc2c(nc3c4c(cccc42)Oc2cc(OC(F)(F)F)ccc2-3)c1F.
What is the InChIKey of 18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
The InChIKey is YPFYIZLBDIHDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4NO3/c1-27-15-8-7-12-11-3-2-4-14-17(11)19(26-20(12)18(15)22)13-6-5-10(9-16(13)28-14)29-21(23,24)25/h2-9H,1H3.
What are the key properties of 18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene has a molecular weight of 401.32 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-17-methoxy-5-(trifluoromethoxy)-8-oxa-20-azapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is sourced from PubChem (CID 71165270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).