4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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

C23H14F2N3O+ — CID 71144937

IUPAC4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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
SMILESC[n+]1c2c3c(cccc3c3ccc(-c4cn[nH]c4)c(F)c31)Oc1ccc(F)cc1-2
InChIInChI=1S/C23H13F2N3O/c1-28-22-17-9-13(24)5-8-18(17)29-19-4-2-3-15(20(19)22)16-7-6-14(21(25)23(16)28)12-10-26-27-11-12/h2-11H,1H3/p+1
InChIKeyPSKMFAPAAWBZQJ-UHFFFAOYSA-O
MW386.38 g/mol
LogP5.26
Rot. Bonds1

About 4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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

4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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 71144937) has the molecular formula C23H14F2N3O+ and a molecular weight of 386.38 g/mol. Its IUPAC name is 4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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 Name4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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 CID71144937
Molecular FormulaC23H14F2N3O+
Molecular Weight386.38 g/mol
Exact Mass386.11
IUPAC Name4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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
SMILESC[n+]1c2c3c(cccc3c3ccc(-c4cn[nH]c4)c(F)c31)Oc1ccc(F)cc1-2
InChIInChI=1S/C23H13F2N3O/c1-28-22-17-9-13(24)5-8-18(17)29-19-4-2-3-15(20(19)22)16-7-6-14(21(25)23(16)28)12-10-26-27-11-12/h2-11H,1H3/p+1
InChIKeyPSKMFAPAAWBZQJ-UHFFFAOYSA-O
XLogP5.26
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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 4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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 71144937) is 4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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 4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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 4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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 C[n+]1c2c3c(cccc3c3ccc(-c4cn[nH]c4)c(F)c31)Oc1ccc(F)cc1-2.
What is the InChIKey of 4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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 PSKMFAPAAWBZQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H13F2N3O/c1-28-22-17-9-13(24)5-8-18(17)29-19-4-2-3-15(20(19)22)16-7-6-14(21(25)23(16)28)12-10-26-27-11-12/h2-11H,1H3/p+1.
What are the key properties of 4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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?
4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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 386.38 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,18-difluoro-20-methyl-17-(1H-pyrazol-4-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 71144937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).