8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

C23H19FNO+ — CID 166053751

IUPAC8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3cc(F)ccc3c[n+]1C)O2
InChIInChI=1S/C23H19FNO/c1-12-7-16-9-13(2)14(3)20-21(16)19(8-12)26-23-18-10-17(24)6-5-15(18)11-25(4)22(20)23/h5-11H,1-4H3/q+1
InChIKeyHBLIBSUKLQHYHC-UHFFFAOYSA-N
MW344.41 g/mol
LogP5.65
Rot. Bonds

About 8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene

8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (PubChem CID 166053751) has the molecular formula C23H19FNO+ and a molecular weight of 344.41 g/mol. Its IUPAC name is 8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.

Molecular Properties

Compound Name8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
PubChem CID166053751
Molecular FormulaC23H19FNO+
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Name8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
SMILESCc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3cc(F)ccc3c[n+]1C)O2
InChIInChI=1S/C23H19FNO/c1-12-7-16-9-13(2)14(3)20-21(16)19(8-12)26-23-18-10-17(24)6-5-15(18)11-25(4)22(20)23/h5-11H,1-4H3/q+1
InChIKeyHBLIBSUKLQHYHC-UHFFFAOYSA-N
XLogP5.65
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The IUPAC name of 8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene (CID 166053751) is 8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene.
What is the SMILES notation for 8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The canonical SMILES for 8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(c3cc(F)ccc3c[n+]1C)O2.
What is the InChIKey of 8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
The InChIKey is HBLIBSUKLQHYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FNO/c1-12-7-16-9-13(2)14(3)20-21(16)19(8-12)26-23-18-10-17(24)6-5-15(18)11-25(4)22(20)23/h5-11H,1-4H3/q+1.
What are the key properties of 8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene?
8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene has a molecular weight of 344.41 g/mol, XLogP of 5.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3,15,19,20-tetramethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene is sourced from PubChem (CID 166053751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).