7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C17H20N4O4 — CID 97463994

IUPAC7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCOCC(=O)N1CCc2cc(C(=O)O)c(-c3ccnn3C)nc2CC1
InChIInChI=1S/C17H20N4O4/c1-20-14(3-6-18-20)16-12(17(23)24)9-11-4-7-21(15(22)10-25-2)8-5-13(11)19-16/h3,6,9H,4-5,7-8,10H2,1-2H3,(H,23,24)
InChIKeyDFAXFYXODCAIDD-UHFFFAOYSA-N
MW344.37 g/mol
LogP0.75
Rot. Bonds4

About 7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97463994) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97463994
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCOCC(=O)N1CCc2cc(C(=O)O)c(-c3ccnn3C)nc2CC1
InChIInChI=1S/C17H20N4O4/c1-20-14(3-6-18-20)16-12(17(23)24)9-11-4-7-21(15(22)10-25-2)8-5-13(11)19-16/h3,6,9H,4-5,7-8,10H2,1-2H3,(H,23,24)
InChIKeyDFAXFYXODCAIDD-UHFFFAOYSA-N
XLogP0.75
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97463994) is 7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is COCC(=O)N1CCc2cc(C(=O)O)c(-c3ccnn3C)nc2CC1.
What is the InChIKey of 7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is DFAXFYXODCAIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-20-14(3-6-18-20)16-12(17(23)24)9-11-4-7-21(15(22)10-25-2)8-5-13(11)19-16/h3,6,9H,4-5,7-8,10H2,1-2H3,(H,23,24).
What are the key properties of 7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyacetyl)-2-(2-methylpyrazol-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97463994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).