10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

C22H16FN3O3S — CID 10717070

IUPAC10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESCS(=O)(=O)c1ccc(-c2nn3c4c(cnc3c2-c2ccc(F)cc2)C(=O)CC4)cc1
InChIInChI=1S/C22H16FN3O3S/c1-30(28,29)16-8-4-14(5-9-16)21-20(13-2-6-15(23)7-3-13)22-24-12-17-18(26(22)25-21)10-11-19(17)27/h2-9,12H,10-11H2,1H3
InChIKeyFJXUAJMPXCFBBK-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.73
Rot. Bonds3

About 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (PubChem CID 10717070) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.

Molecular Properties

Compound Name10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
PubChem CID10717070
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC Name10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESCS(=O)(=O)c1ccc(-c2nn3c4c(cnc3c2-c2ccc(F)cc2)C(=O)CC4)cc1
InChIInChI=1S/C22H16FN3O3S/c1-30(28,29)16-8-4-14(5-9-16)21-20(13-2-6-15(23)7-3-13)22-24-12-17-18(26(22)25-21)10-11-19(17)27/h2-9,12H,10-11H2,1H3
InChIKeyFJXUAJMPXCFBBK-UHFFFAOYSA-N
XLogP3.73
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The IUPAC name of 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (CID 10717070) is 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.
What is the SMILES notation for 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The canonical SMILES for 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is CS(=O)(=O)c1ccc(-c2nn3c4c(cnc3c2-c2ccc(F)cc2)C(=O)CC4)cc1.
What is the InChIKey of 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The InChIKey is FJXUAJMPXCFBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c1-30(28,29)16-8-4-14(5-9-16)21-20(13-2-6-15(23)7-3-13)22-24-12-17-18(26(22)25-21)10-11-19(17)27/h2-9,12H,10-11H2,1H3.
What are the key properties of 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one has a molecular weight of 421.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-11-(4-methylsulfonylphenyl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is sourced from PubChem (CID 10717070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).