4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene

C26H17F2N2O2+ — CID 71165304

IUPAC4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene
SMILESCOc1ncccc1-c1cc(F)c2c3cccc4c3c([n+](C)c2c1)-c1cc(F)ccc1O4
InChIInChI=1S/C26H17F2N2O2/c1-30-20-12-14(16-6-4-10-29-26(16)31-2)11-19(28)23(20)17-5-3-7-22-24(17)25(30)18-13-15(27)8-9-21(18)32-22/h3-13H,1-2H3/q+1
InChIKeyKFRYMOJLEWVLDE-UHFFFAOYSA-N
MW427.43 g/mol
LogP5.94
Rot. Bonds2

About 4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene

4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene (PubChem CID 71165304) has the molecular formula C26H17F2N2O2+ and a molecular weight of 427.43 g/mol. Its IUPAC name is 4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene.

Molecular Properties

Compound Name4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene
PubChem CID71165304
Molecular FormulaC26H17F2N2O2+
Molecular Weight427.43 g/mol
Exact Mass427.13
IUPAC Name4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene
SMILESCOc1ncccc1-c1cc(F)c2c3cccc4c3c([n+](C)c2c1)-c1cc(F)ccc1O4
InChIInChI=1S/C26H17F2N2O2/c1-30-20-12-14(16-6-4-10-29-26(16)31-2)11-19(28)23(20)17-5-3-7-22-24(17)25(30)18-13-15(27)8-9-21(18)32-22/h3-13H,1-2H3/q+1
InChIKeyKFRYMOJLEWVLDE-UHFFFAOYSA-N
XLogP5.94
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.43
LogP ≤ 55.94
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 4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene?
The IUPAC name of 4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene (CID 71165304) is 4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene.
What is the SMILES notation for 4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene?
The canonical SMILES for 4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene is COc1ncccc1-c1cc(F)c2c3cccc4c3c([n+](C)c2c1)-c1cc(F)ccc1O4.
What is the InChIKey of 4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene?
The InChIKey is KFRYMOJLEWVLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N2O2/c1-30-20-12-14(16-6-4-10-29-26(16)31-2)11-19(28)23(20)17-5-3-7-22-24(17)25(30)18-13-15(27)8-9-21(18)32-22/h3-13H,1-2H3/q+1.
What are the key properties of 4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene?
4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene has a molecular weight of 427.43 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15-difluoro-17-(2-methoxy-3-pyridinyl)-20-methyl-8-oxa-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene is sourced from PubChem (CID 71165304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).