11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C24H17FN3S+ — CID 153464727

IUPAC11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cccc2c3ccccc3n(-c3c4sc5nc(F)ccc5c4cc[n+]3C)c12
InChIInChI=1S/C24H17FN3S/c1-14-6-5-8-16-15-7-3-4-9-19(15)28(21(14)16)24-22-17(12-13-27(24)2)18-10-11-20(25)26-23(18)29-22/h3-13H,1-2H3/q+1
InChIKeyFTZFOFVRWUPSEU-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.82
Rot. Bonds1

About 11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 153464727) has the molecular formula C24H17FN3S+ and a molecular weight of 398.49 g/mol. Its IUPAC name is 11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID153464727
Molecular FormulaC24H17FN3S+
Molecular Weight398.49 g/mol
Exact Mass398.11
IUPAC Name11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cccc2c3ccccc3n(-c3c4sc5nc(F)ccc5c4cc[n+]3C)c12
InChIInChI=1S/C24H17FN3S/c1-14-6-5-8-16-15-7-3-4-9-19(15)28(21(14)16)24-22-17(12-13-27(24)2)18-10-11-20(25)26-23(18)29-22/h3-13H,1-2H3/q+1
InChIKeyFTZFOFVRWUPSEU-UHFFFAOYSA-N
XLogP5.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 153464727) is 11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cccc2c3ccccc3n(-c3c4sc5nc(F)ccc5c4cc[n+]3C)c12.
What is the InChIKey of 11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is FTZFOFVRWUPSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN3S/c1-14-6-5-8-16-15-7-3-4-9-19(15)28(21(14)16)24-22-17(12-13-27(24)2)18-10-11-20(25)26-23(18)29-22/h3-13H,1-2H3/q+1.
What are the key properties of 11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 398.49 g/mol, XLogP of 5.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-5-methyl-6-(1-methylcarbazol-9-yl)-8-thia-10-aza-5-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 153464727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).