6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid

C21H16FNO5 — CID 18780630

IUPAC6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
SMILESCCc1c(-c2ccc(OC)c(F)c2)c2c(C(=O)O)c(C(=O)O)c3cccc1n32
InChIInChI=1S/C21H16FNO5/c1-3-11-13-5-4-6-14-17(20(24)25)18(21(26)27)19(23(13)14)16(11)10-7-8-15(28-2)12(22)9-10/h4-9H,3H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyHQEHDJQTWABQTM-UHFFFAOYSA-N
MW381.36 g/mol
LogP4.30
Rot. Bonds5

About 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid

6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid (PubChem CID 18780630) has the molecular formula C21H16FNO5 and a molecular weight of 381.36 g/mol. Its IUPAC name is 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
PubChem CID18780630
Molecular FormulaC21H16FNO5
Molecular Weight381.36 g/mol
Exact Mass381.10
IUPAC Name6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
SMILESCCc1c(-c2ccc(OC)c(F)c2)c2c(C(=O)O)c(C(=O)O)c3cccc1n32
InChIInChI=1S/C21H16FNO5/c1-3-11-13-5-4-6-14-17(20(24)25)18(21(26)27)19(23(13)14)16(11)10-7-8-15(28-2)12(22)9-10/h4-9H,3H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyHQEHDJQTWABQTM-UHFFFAOYSA-N
XLogP4.30
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid?
The IUPAC name of 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid (CID 18780630) is 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid.
What is the SMILES notation for 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid?
The canonical SMILES for 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid is CCc1c(-c2ccc(OC)c(F)c2)c2c(C(=O)O)c(C(=O)O)c3cccc1n32.
What is the InChIKey of 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid?
The InChIKey is HQEHDJQTWABQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO5/c1-3-11-13-5-4-6-14-17(20(24)25)18(21(26)27)19(23(13)14)16(11)10-7-8-15(28-2)12(22)9-10/h4-9H,3H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid?
6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid has a molecular weight of 381.36 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid is sourced from PubChem (CID 18780630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).