4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

C23H15FN3O2+ — CID 71165332

IUPAC4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESCc1nnc(-c2ccc3c4cccc5c4c([n+](C)c3c2)-c2cc(F)ccc2O5)o1
InChIInChI=1S/C23H15FN3O2/c1-12-25-26-23(28-12)13-6-8-15-16-4-3-5-20-21(16)22(27(2)18(15)10-13)17-11-14(24)7-9-19(17)29-20/h3-11H,1-2H3/q+1
InChIKeyZGLQGMOLLOOCSB-UHFFFAOYSA-N
MW384.39 g/mol
LogP5.09
Rot. Bonds1

About 4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene

4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[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 71165332) has the molecular formula C23H15FN3O2+ and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[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 Name4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
PubChem CID71165332
Molecular FormulaC23H15FN3O2+
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene
SMILESCc1nnc(-c2ccc3c4cccc5c4c([n+](C)c3c2)-c2cc(F)ccc2O5)o1
InChIInChI=1S/C23H15FN3O2/c1-12-25-26-23(28-12)13-6-8-15-16-4-3-5-20-21(16)22(27(2)18(15)10-13)17-11-14(24)7-9-19(17)29-20/h3-11H,1-2H3/q+1
InChIKeyZGLQGMOLLOOCSB-UHFFFAOYSA-N
XLogP5.09
TPSA52.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.39
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[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 4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene (CID 71165332) is 4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[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 4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[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 4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene is Cc1nnc(-c2ccc3c4cccc5c4c([n+](C)c3c2)-c2cc(F)ccc2O5)o1.
What is the InChIKey of 4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[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 ZGLQGMOLLOOCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN3O2/c1-12-25-26-23(28-12)13-6-8-15-16-4-3-5-20-21(16)22(27(2)18(15)10-13)17-11-14(24)7-9-19(17)29-20/h3-11H,1-2H3/q+1.
What are the key properties of 4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene?
4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[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 384.39 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-20-methyl-17-(5-methyl-1,3,4-oxadiazol-2-yl)-8-oxa-20-azoniapentacyclo[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 71165332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).