4-fluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-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

C26H18FN2O2+ — CID 71165287

IUPAC4-fluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-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
SMILESCOc1ncccc1-c1ccc2c3cccc4c3c([n+](C)c2c1)-c1cc(F)ccc1O4
InChIInChI=1S/C26H18FN2O2/c1-29-21-13-15(17-6-4-12-28-26(17)30-2)8-10-18(21)19-5-3-7-23-24(19)25(29)20-14-16(27)9-11-22(20)31-23/h3-14H,1-2H3/q+1
InChIKeyHRYXNQWEJKZCKT-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.80
Rot. Bonds2

About 4-fluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-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-17-(2-methoxy-3-pyridinyl)-20-methyl-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 71165287) has the molecular formula C26H18FN2O2+ and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-fluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-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-17-(2-methoxy-3-pyridinyl)-20-methyl-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 CID71165287
Molecular FormulaC26H18FN2O2+
Molecular Weight409.44 g/mol
Exact Mass409.13
IUPAC Name4-fluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-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
SMILESCOc1ncccc1-c1ccc2c3cccc4c3c([n+](C)c2c1)-c1cc(F)ccc1O4
InChIInChI=1S/C26H18FN2O2/c1-29-21-13-15(17-6-4-12-28-26(17)30-2)8-10-18(21)19-5-3-7-23-24(19)25(29)20-14-16(27)9-11-22(20)31-23/h3-14H,1-2H3/q+1
InChIKeyHRYXNQWEJKZCKT-UHFFFAOYSA-N
XLogP5.80
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-17-(2-methoxy-3-pyridinyl)-20-methyl-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-17-(2-methoxy-3-pyridinyl)-20-methyl-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 71165287) is 4-fluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-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-17-(2-methoxy-3-pyridinyl)-20-methyl-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-17-(2-methoxy-3-pyridinyl)-20-methyl-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 COc1ncccc1-c1ccc2c3cccc4c3c([n+](C)c2c1)-c1cc(F)ccc1O4.
What is the InChIKey of 4-fluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-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 HRYXNQWEJKZCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN2O2/c1-29-21-13-15(17-6-4-12-28-26(17)30-2)8-10-18(21)19-5-3-7-23-24(19)25(29)20-14-16(27)9-11-22(20)31-23/h3-14H,1-2H3/q+1.
What are the key properties of 4-fluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-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-17-(2-methoxy-3-pyridinyl)-20-methyl-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 409.44 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-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 71165287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).