7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C13H16N2O4 — CID 82624622

IUPAC7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCOc1nc2c(cc1C(=O)O)CCN(C(C)=O)CC2
InChIInChI=1S/C13H16N2O4/c1-8(16)15-5-3-9-7-10(13(17)18)12(19-2)14-11(9)4-6-15/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyXYRJXPABRJDOEV-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.74
Rot. Bonds2

About 7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 82624622) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID82624622
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCOc1nc2c(cc1C(=O)O)CCN(C(C)=O)CC2
InChIInChI=1S/C13H16N2O4/c1-8(16)15-5-3-9-7-10(13(17)18)12(19-2)14-11(9)4-6-15/h7H,3-6H2,1-2H3,(H,17,18)
InChIKeyXYRJXPABRJDOEV-UHFFFAOYSA-N
XLogP0.74
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 82624622) is 7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is COc1nc2c(cc1C(=O)O)CCN(C(C)=O)CC2.
What is the InChIKey of 7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is XYRJXPABRJDOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8(16)15-5-3-9-7-10(13(17)18)12(19-2)14-11(9)4-6-15/h7H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 82624622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).