4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one

C23H16FN5OS — CID 51347631

IUPAC4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one
SMILESCn1ncc2cc(Cn3cc4c(=O)n(-c5ccccc5F)nc-4c4sccc43)ccc21
InChIInChI=1S/C23H16FN5OS/c1-27-18-7-6-14(10-15(18)11-25-27)12-28-13-16-21(22-20(28)8-9-31-22)26-29(23(16)30)19-5-3-2-4-17(19)24/h2-11,13H,12H2,1H3
InChIKeyUGZVKGZEGGZPIW-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.43
Rot. Bonds3

About 4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one

4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one (PubChem CID 51347631) has the molecular formula C23H16FN5OS and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one
PubChem CID51347631
Molecular FormulaC23H16FN5OS
Molecular Weight429.48 g/mol
Exact Mass429.11
IUPAC Name4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one
SMILESCn1ncc2cc(Cn3cc4c(=O)n(-c5ccccc5F)nc-4c4sccc43)ccc21
InChIInChI=1S/C23H16FN5OS/c1-27-18-7-6-14(10-15(18)11-25-27)12-28-13-16-21(22-20(28)8-9-31-22)26-29(23(16)30)19-5-3-2-4-17(19)24/h2-11,13H,12H2,1H3
InChIKeyUGZVKGZEGGZPIW-UHFFFAOYSA-N
XLogP4.43
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one?
The IUPAC name of 4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one (CID 51347631) is 4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one.
What is the SMILES notation for 4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one?
The canonical SMILES for 4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one is Cn1ncc2cc(Cn3cc4c(=O)n(-c5ccccc5F)nc-4c4sccc43)ccc21.
What is the InChIKey of 4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one?
The InChIKey is UGZVKGZEGGZPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5OS/c1-27-18-7-6-14(10-15(18)11-25-27)12-28-13-16-21(22-20(28)8-9-31-22)26-29(23(16)30)19-5-3-2-4-17(19)24/h2-11,13H,12H2,1H3.
What are the key properties of 4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one?
4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one has a molecular weight of 429.48 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-8-[(1-methylindazol-5-yl)methyl]-12-thia-3,4,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,6,10-tetraen-5-one is sourced from PubChem (CID 51347631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).