4-fluoro-20-methyl-17-pyrimidin-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

C24H15FN3O+ — CID 71144891

IUPAC4-fluoro-20-methyl-17-pyrimidin-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
SMILESC[n+]1c2c3c(cccc3c3ccc(-c4cncnc4)cc31)Oc1ccc(F)cc1-2
InChIInChI=1S/C24H15FN3O/c1-28-20-9-14(15-11-26-13-27-12-15)5-7-17(20)18-3-2-4-22-23(18)24(28)19-10-16(25)6-8-21(19)29-22/h2-13H,1H3/q+1
InChIKeyABVJHFPJNRJLBB-UHFFFAOYSA-N
MW380.40 g/mol
LogP5.19
Rot. Bonds1

About 4-fluoro-20-methyl-17-pyrimidin-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-fluoro-20-methyl-17-pyrimidin-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 71144891) has the molecular formula C24H15FN3O+ and a molecular weight of 380.40 g/mol. Its IUPAC name is 4-fluoro-20-methyl-17-pyrimidin-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 Name4-fluoro-20-methyl-17-pyrimidin-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 CID71144891
Molecular FormulaC24H15FN3O+
Molecular Weight380.40 g/mol
Exact Mass380.12
IUPAC Name4-fluoro-20-methyl-17-pyrimidin-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
SMILESC[n+]1c2c3c(cccc3c3ccc(-c4cncnc4)cc31)Oc1ccc(F)cc1-2
InChIInChI=1S/C24H15FN3O/c1-28-20-9-14(15-11-26-13-27-12-15)5-7-17(20)18-3-2-4-22-23(18)24(28)19-10-16(25)6-8-21(19)29-22/h2-13H,1H3/q+1
InChIKeyABVJHFPJNRJLBB-UHFFFAOYSA-N
XLogP5.19
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.40
LogP ≤ 55.19
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-20-methyl-17-pyrimidin-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-fluoro-20-methyl-17-pyrimidin-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 71144891) is 4-fluoro-20-methyl-17-pyrimidin-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-fluoro-20-methyl-17-pyrimidin-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-fluoro-20-methyl-17-pyrimidin-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(-c4cncnc4)cc31)Oc1ccc(F)cc1-2.
What is the InChIKey of 4-fluoro-20-methyl-17-pyrimidin-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 ABVJHFPJNRJLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN3O/c1-28-20-9-14(15-11-26-13-27-12-15)5-7-17(20)18-3-2-4-22-23(18)24(28)19-10-16(25)6-8-21(19)29-22/h2-13H,1H3/q+1.
What are the key properties of 4-fluoro-20-methyl-17-pyrimidin-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-fluoro-20-methyl-17-pyrimidin-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 380.40 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-20-methyl-17-pyrimidin-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 71144891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).