8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C21H19ClN2O4 — CID 20907419

IUPAC8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OCC2
InChIInChI=1S/C21H19ClN2O4/c1-2-27-16-6-4-3-5-13(16)11-23-21(26)14-12-24-9-10-28-17-8-7-15(22)18(19(17)24)20(14)25/h3-8,12H,2,9-11H2,1H3,(H,23,26)
InChIKeyWLASHCZABMWFOS-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.38
Rot. Bonds5

About 8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 20907419) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID20907419
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCCOc1ccccc1CNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OCC2
InChIInChI=1S/C21H19ClN2O4/c1-2-27-16-6-4-3-5-13(16)11-23-21(26)14-12-24-9-10-28-17-8-7-15(22)18(19(17)24)20(14)25/h3-8,12H,2,9-11H2,1H3,(H,23,26)
InChIKeyWLASHCZABMWFOS-UHFFFAOYSA-N
XLogP3.38
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of 8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 20907419) is 8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.
What is the SMILES notation for 8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for 8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is CCOc1ccccc1CNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)OCC2.
What is the InChIKey of 8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is WLASHCZABMWFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-2-27-16-6-4-3-5-13(16)11-23-21(26)14-12-24-9-10-28-17-8-7-15(22)18(19(17)24)20(14)25/h3-8,12H,2,9-11H2,1H3,(H,23,26).
What are the key properties of 8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 20907419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).