diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate

C23H21FN2O5 — CID 138980443

IUPACdiethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(=O)n(Cc3ccccc3F)c3c(C)ccc1n23
InChIInChI=1S/C23H21FN2O5/c1-4-30-22(28)17-16-11-10-13(3)20-25(12-14-8-6-7-9-15(14)24)21(27)19(26(16)20)18(17)23(29)31-5-2/h6-11H,4-5,12H2,1-3H3
InChIKeyBQEOOQKGICAWJN-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.54
Rot. Bonds6

About diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate

diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate (PubChem CID 138980443) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate
PubChem CID138980443
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Namediethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(=O)n(Cc3ccccc3F)c3c(C)ccc1n23
InChIInChI=1S/C23H21FN2O5/c1-4-30-22(28)17-16-11-10-13(3)20-25(12-14-8-6-7-9-15(14)24)21(27)19(26(16)20)18(17)23(29)31-5-2/h6-11H,4-5,12H2,1-3H3
InChIKeyBQEOOQKGICAWJN-UHFFFAOYSA-N
XLogP3.54
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate?
The IUPAC name of diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate (CID 138980443) is diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate.
What is the SMILES notation for diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate?
The canonical SMILES for diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2c(=O)n(Cc3ccccc3F)c3c(C)ccc1n23.
What is the InChIKey of diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate?
The InChIKey is BQEOOQKGICAWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-4-30-22(28)17-16-11-10-13(3)20-25(12-14-8-6-7-9-15(14)24)21(27)19(26(16)20)18(17)23(29)31-5-2/h6-11H,4-5,12H2,1-3H3.
What are the key properties of diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate?
diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate has a molecular weight of 424.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-fluorophenyl)methyl]-10-methyl-3-oxo-2,11-diazatricyclo[5.3.1.04,11]undeca-1(10),4,6,8-tetraene-5,6-dicarboxylate is sourced from PubChem (CID 138980443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).