16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene

C17H15FN4OS — CID 66886691

IUPAC16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene
SMILESCS(=O)CCc1nc2c([nH]1)-c1ccc(F)cc1Nc1ncccc1-2
InChIInChI=1S/C17H15FN4OS/c1-24(23)8-6-14-21-15-11-5-4-10(18)9-13(11)20-17-12(16(15)22-14)3-2-7-19-17/h2-5,7,9H,6,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyQGIFZLSQYHOVRS-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.26
Rot. Bonds3

About 16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene

16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene (PubChem CID 66886691) has the molecular formula C17H15FN4OS and a molecular weight of 342.40 g/mol. Its IUPAC name is 16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene.

Molecular Properties

Compound Name16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene
PubChem CID66886691
Molecular FormulaC17H15FN4OS
Molecular Weight342.40 g/mol
Exact Mass342.10
IUPAC Name16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene
SMILESCS(=O)CCc1nc2c([nH]1)-c1ccc(F)cc1Nc1ncccc1-2
InChIInChI=1S/C17H15FN4OS/c1-24(23)8-6-14-21-15-11-5-4-10(18)9-13(11)20-17-12(16(15)22-14)3-2-7-19-17/h2-5,7,9H,6,8H2,1H3,(H,19,20)(H,21,22)
InChIKeyQGIFZLSQYHOVRS-UHFFFAOYSA-N
XLogP3.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene?
The IUPAC name of 16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene (CID 66886691) is 16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene.
What is the SMILES notation for 16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene?
The canonical SMILES for 16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene is CS(=O)CCc1nc2c([nH]1)-c1ccc(F)cc1Nc1ncccc1-2.
What is the InChIKey of 16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene?
The InChIKey is QGIFZLSQYHOVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4OS/c1-24(23)8-6-14-21-15-11-5-4-10(18)9-13(11)20-17-12(16(15)22-14)3-2-7-19-17/h2-5,7,9H,6,8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene?
16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene has a molecular weight of 342.40 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-4-(2-methylsulfinylethyl)-3,5,11,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7(12),8,10,15,17-octaene is sourced from PubChem (CID 66886691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).