5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C20H19ClN2O4 — CID 20916429

About 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 20916429) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
• PubChem CID: 20916429
• Molecular Formula: C20H19ClN2O4
• Molecular Weight: 386.84 g/mol
• Exact Mass: 386.10
• IUPAC Name: 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
• SMILES: COc1cccc(CNC(=O)c2cc3c(Cl)ccc4c3n2CCO4)c1OC
• InChI: InChI=1S/C20H19ClN2O4/c1-25-17-5-3-4-12(19(17)26-2)11-22-20(24)15-10-13-14(21)6-7-16-18(13)23(15)8-9-27-16/h3-7,10H,8-9,11H2,1-2H3,(H,22,24)
• InChIKey: VGXTYKWUUWPSRU-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.84
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

The IUPAC name of 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 20916429) is 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is COc1cccc(CNC(=O)c2cc3c(Cl)ccc4c3n2CCO4)c1OC.

What is the InChIKey of 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

The InChIKey is VGXTYKWUUWPSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-25-17-5-3-4-12(19(17)26-2)11-22-20(24)15-10-13-14(21)6-7-16-18(13)23(15)8-9-27-16/h3-7,10H,8-9,11H2,1-2H3,(H,22,24).

What are the key properties of 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?

5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 386.84 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 20916429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).