15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid

C23H16FNO2S — CID 19036853

IUPAC15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccc(F)cc13)-c1ccc(-c3cccs3)cc1CCC2
InChIInChI=1S/C23H16FNO2S/c24-15-7-9-19-18(12-15)21(23(26)27)17-4-1-3-13-11-14(20-5-2-10-28-20)6-8-16(13)22(17)25-19/h2,5-12H,1,3-4H2,(H,26,27)
InChIKeyFQJVFJMNNWQBRP-UHFFFAOYSA-N
MW389.45 g/mol
LogP5.96
Rot. Bonds2

About 15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid

15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid (PubChem CID 19036853) has the molecular formula C23H16FNO2S and a molecular weight of 389.45 g/mol. Its IUPAC name is 15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid.

Molecular Properties

Compound Name15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid
PubChem CID19036853
Molecular FormulaC23H16FNO2S
Molecular Weight389.45 g/mol
Exact Mass389.09
IUPAC Name15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid
SMILESO=C(O)c1c2c(nc3ccc(F)cc13)-c1ccc(-c3cccs3)cc1CCC2
InChIInChI=1S/C23H16FNO2S/c24-15-7-9-19-18(12-15)21(23(26)27)17-4-1-3-13-11-14(20-5-2-10-28-20)6-8-16(13)22(17)25-19/h2,5-12H,1,3-4H2,(H,26,27)
InChIKeyFQJVFJMNNWQBRP-UHFFFAOYSA-N
XLogP5.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid?
The IUPAC name of 15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid (CID 19036853) is 15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid.
What is the SMILES notation for 15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid?
The canonical SMILES for 15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid is O=C(O)c1c2c(nc3ccc(F)cc13)-c1ccc(-c3cccs3)cc1CCC2.
What is the InChIKey of 15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid?
The InChIKey is FQJVFJMNNWQBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO2S/c24-15-7-9-19-18(12-15)21(23(26)27)17-4-1-3-13-11-14(20-5-2-10-28-20)6-8-16(13)22(17)25-19/h2,5-12H,1,3-4H2,(H,26,27).
What are the key properties of 15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid?
15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-5-thiophen-2-yl-19-azatetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2(7),3,5,11,13(18),14,16-octaene-12-carboxylic acid is sourced from PubChem (CID 19036853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).