12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C22H14FIN4O2S — CID 66696937

IUPAC12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCc1ccc(S(=O)(=O)n2c3cnc(-c4cccnc4)cc3c3c(I)c(F)cnc32)cc1
InChIInChI=1S/C22H14FIN4O2S/c1-13-4-6-15(7-5-13)31(29,30)28-19-12-26-18(14-3-2-8-25-10-14)9-16(19)20-21(24)17(23)11-27-22(20)28/h2-12H,1H3
InChIKeyYAIAVNOTFLTZDZ-UHFFFAOYSA-N
MW544.35 g/mol
LogP4.94
Rot. Bonds3

About 12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 66696937) has the molecular formula C22H14FIN4O2S and a molecular weight of 544.35 g/mol. Its IUPAC name is 12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID66696937
Molecular FormulaC22H14FIN4O2S
Molecular Weight544.35 g/mol
Exact Mass543.99
IUPAC Name12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCc1ccc(S(=O)(=O)n2c3cnc(-c4cccnc4)cc3c3c(I)c(F)cnc32)cc1
InChIInChI=1S/C22H14FIN4O2S/c1-13-4-6-15(7-5-13)31(29,30)28-19-12-26-18(14-3-2-8-25-10-14)9-16(19)20-21(24)17(23)11-27-22(20)28/h2-12H,1H3
InChIKeyYAIAVNOTFLTZDZ-UHFFFAOYSA-N
XLogP4.94
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.35
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 66696937) is 12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is Cc1ccc(S(=O)(=O)n2c3cnc(-c4cccnc4)cc3c3c(I)c(F)cnc32)cc1.
What is the InChIKey of 12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is YAIAVNOTFLTZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FIN4O2S/c1-13-4-6-15(7-5-13)31(29,30)28-19-12-26-18(14-3-2-8-25-10-14)9-16(19)20-21(24)17(23)11-27-22(20)28/h2-12H,1H3.
What are the key properties of 12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 544.35 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-13-iodo-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 66696937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).