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

C23H20FNO5 — CID 18780639

IUPACdimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
SMILESCCc1c(-c2ccc(OC)c(F)c2)c2c(C(=O)OC)c(C(=O)OC)c3cccc1n32
InChIInChI=1S/C23H20FNO5/c1-5-13-15-7-6-8-16-19(22(26)29-3)20(23(27)30-4)21(25(15)16)18(13)12-9-10-17(28-2)14(24)11-12/h6-11H,5H2,1-4H3
InChIKeyNXUUTOMSPKIQJJ-UHFFFAOYSA-N
MW409.41 g/mol
LogP4.48
Rot. Bonds5

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

dimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate (PubChem CID 18780639) has the molecular formula C23H20FNO5 and a molecular weight of 409.41 g/mol. Its IUPAC name is dimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
PubChem CID18780639
Molecular FormulaC23H20FNO5
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Namedimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate
SMILESCCc1c(-c2ccc(OC)c(F)c2)c2c(C(=O)OC)c(C(=O)OC)c3cccc1n32
InChIInChI=1S/C23H20FNO5/c1-5-13-15-7-6-8-16-19(22(26)29-3)20(23(27)30-4)21(25(15)16)18(13)12-9-10-17(28-2)14(24)11-12/h6-11H,5H2,1-4H3
InChIKeyNXUUTOMSPKIQJJ-UHFFFAOYSA-N
XLogP4.48
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate (CID 18780639) is dimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate is CCc1c(-c2ccc(OC)c(F)c2)c2c(C(=O)OC)c(C(=O)OC)c3cccc1n32.
What is the InChIKey of dimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate?
The InChIKey is NXUUTOMSPKIQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO5/c1-5-13-15-7-6-8-16-19(22(26)29-3)20(23(27)30-4)21(25(15)16)18(13)12-9-10-17(28-2)14(24)11-12/h6-11H,5H2,1-4H3.
What are the key properties of dimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate?
dimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate has a molecular weight of 409.41 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-ethyl-5-(3-fluoro-4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylate is sourced from PubChem (CID 18780639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).