7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

C21H12FN3O4S — CID 129220542

IUPAC7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESO=C(O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1F
InChIInChI=1S/C21H12FN3O4S/c22-13-10-12(29-11-4-2-1-3-5-11)6-7-14(13)25-15-8-9-23-19-16(15)17(24-21(25)28)18(30-19)20(26)27/h1-10H,(H,24,28)(H,26,27)
InChIKeyBBOJDUMWNARJDU-UHFFFAOYSA-N
MW421.41 g/mol
LogP5.61
Rot. Bonds4

About 7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 129220542) has the molecular formula C21H12FN3O4S and a molecular weight of 421.41 g/mol. Its IUPAC name is 7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
PubChem CID129220542
Molecular FormulaC21H12FN3O4S
Molecular Weight421.41 g/mol
Exact Mass421.05
IUPAC Name7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESO=C(O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1F
InChIInChI=1S/C21H12FN3O4S/c22-13-10-12(29-11-4-2-1-3-5-11)6-7-14(13)25-15-8-9-23-19-16(15)17(24-21(25)28)18(30-19)20(26)27/h1-10H,(H,24,28)(H,26,27)
InChIKeyBBOJDUMWNARJDU-UHFFFAOYSA-N
XLogP5.61
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.41
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The IUPAC name of 7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 129220542) is 7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.
What is the SMILES notation for 7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The canonical SMILES for 7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is O=C(O)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1F.
What is the InChIKey of 7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The InChIKey is BBOJDUMWNARJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12FN3O4S/c22-13-10-12(29-11-4-2-1-3-5-11)6-7-14(13)25-15-8-9-23-19-16(15)17(24-21(25)28)18(30-19)20(26)27/h1-10H,(H,24,28)(H,26,27).
What are the key properties of 7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid has a molecular weight of 421.41 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is sourced from PubChem (CID 129220542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).