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

C16H11FN4O2S — CID 90909734

IUPAC12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCS(=O)(=O)n1c2cnc(-c3cccnc3)cc2c2cc(F)cnc21
InChIInChI=1S/C16H11FN4O2S/c1-24(22,23)21-15-9-19-14(10-3-2-4-18-7-10)6-12(15)13-5-11(17)8-20-16(13)21/h2-9H,1H3
InChIKeyOKQXNCGSXZERSJ-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.59
Rot. Bonds2

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

12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 90909734) has the molecular formula C16H11FN4O2S and a molecular weight of 342.36 g/mol. Its IUPAC name is 12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID90909734
Molecular FormulaC16H11FN4O2S
Molecular Weight342.36 g/mol
Exact Mass342.06
IUPAC Name12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCS(=O)(=O)n1c2cnc(-c3cccnc3)cc2c2cc(F)cnc21
InChIInChI=1S/C16H11FN4O2S/c1-24(22,23)21-15-9-19-14(10-3-2-4-18-7-10)6-12(15)13-5-11(17)8-20-16(13)21/h2-9H,1H3
InChIKeyOKQXNCGSXZERSJ-UHFFFAOYSA-N
XLogP2.59
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

12-fluoro-8-(4-methylphenyl)sulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 58354613
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
ethane;12-fluoro-8,13-dimethyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 143908288
(12-fluoro-8-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)-trimethylstannane
CID 58354682
5-fluoro-2,3-dipyridin-3-ylpyridine
CID 46316529
7-fluoro-3-pyridin-3-ylisoquinoline
CID 25058388
3-[4-(8-ethyl-12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenoxy]propan-1-amine
CID 67076345
2-(1-methylsulfonylpiperidin-3-yl)-5-pyridin-3-ylpyrazine
CID 110257451
9-(2-pyridin-3-yl-4-pyridinyl)carbazole
CID 171768043
4-(chloromethyl)-5-fluoro-2-pyridin-3-ylpyridine
CID 118822538
2-(5-fluoro-2-pyridin-3-yl-4-pyridinyl)acetic acid
CID 131869932
4-iodo-6-pyridin-3-ylpyrimidine
CID 51355283

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 90909734) is 12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is CS(=O)(=O)n1c2cnc(-c3cccnc3)cc2c2cc(F)cnc21.
What is the InChIKey of 12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is OKQXNCGSXZERSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O2S/c1-24(22,23)21-15-9-19-14(10-3-2-4-18-7-10)6-12(15)13-5-11(17)8-20-16(13)21/h2-9H,1H3.
What are the key properties of 12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 342.36 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-8-methylsulfonyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 90909734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).