6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C22H23FNO+ — CID 166053592

IUPAC6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESCc1cc2cc(CC(C)C)cc3c2c(c1C)-c1c(c(F)cc[n+]1C)O3
InChIInChI=1S/C22H23FNO/c1-12(2)8-15-10-16-9-13(3)14(4)19-20(16)18(11-15)25-22-17(23)6-7-24(5)21(19)22/h6-7,9-12H,8H2,1-5H3/q+1
InChIKeyJWMUFMBTPKRCCQ-UHFFFAOYSA-N
MW336.43 g/mol
LogP5.39
Rot. Bonds2

About 6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 166053592) has the molecular formula C22H23FNO+ and a molecular weight of 336.43 g/mol. Its IUPAC name is 6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

Compound Name6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
PubChem CID166053592
Molecular FormulaC22H23FNO+
Molecular Weight336.43 g/mol
Exact Mass336.18
IUPAC Name6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
SMILESCc1cc2cc(CC(C)C)cc3c2c(c1C)-c1c(c(F)cc[n+]1C)O3
InChIInChI=1S/C22H23FNO/c1-12(2)8-15-10-16-9-13(3)14(4)19-20(16)18(11-15)25-22-17(23)6-7-24(5)21(19)22/h6-7,9-12H,8H2,1-5H3/q+1
InChIKeyJWMUFMBTPKRCCQ-UHFFFAOYSA-N
XLogP5.39
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The IUPAC name of 6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 166053592) is 6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.
What is the SMILES notation for 6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The canonical SMILES for 6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is Cc1cc2cc(CC(C)C)cc3c2c(c1C)-c1c(c(F)cc[n+]1C)O3.
What is the InChIKey of 6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
The InChIKey is JWMUFMBTPKRCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FNO/c1-12(2)8-15-10-16-9-13(3)14(4)19-20(16)18(11-15)25-22-17(23)6-7-24(5)21(19)22/h6-7,9-12H,8H2,1-5H3/q+1.
What are the key properties of 6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?
6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 336.43 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,15,16-trimethyl-11-(2-methylpropyl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 166053592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).