4,18-difluoro-20-methyl-17-(1H-pyrazol-5-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 71165331

About 4,18-difluoro-20-methyl-17-(1H-pyrazol-5-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-5-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 71165331) 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-5-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 Name: 4,18-difluoro-20-methyl-17-(1H-pyrazol-5-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: 71165331
• Molecular Formula: C23H14F2N3O+
• Molecular Weight: 386.38 g/mol
• Exact Mass: 386.11
• IUPAC Name: 4,18-difluoro-20-methyl-17-(1H-pyrazol-5-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
• SMILES: C[n+]1c2c3c(cccc3c3ccc(-c4ccn[nH]4)c(F)c31)Oc1ccc(F)cc1-2
• InChI: InChI=1S/C23H13F2N3O/c1-28-22-16-11-12(24)5-8-18(16)29-19-4-2-3-13(20(19)22)14-6-7-15(21(25)23(14)28)17-9-10-26-27-17/h2-11H,1H3/p+1
• InChIKey: HLZKOWXEJSDLMK-UHFFFAOYSA-O
• XLogP: 5.26
• TPSA: 41.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.38
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-difluoro-20-methyl-17-(1H-pyrazol-5-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-5-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 71165331) is 4,18-difluoro-20-methyl-17-(1H-pyrazol-5-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-5-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-5-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(-c4ccn[nH]4)c(F)c31)Oc1ccc(F)cc1-2.

What is the InChIKey of 4,18-difluoro-20-methyl-17-(1H-pyrazol-5-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 HLZKOWXEJSDLMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H13F2N3O/c1-28-22-16-11-12(24)5-8-18(16)29-19-4-2-3-13(20(19)22)14-6-7-15(21(25)23(14)28)17-9-10-26-27-17/h2-11H,1H3/p+1.

What are the key properties of 4,18-difluoro-20-methyl-17-(1H-pyrazol-5-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-5-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-5-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 71165331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).