2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid

C17H21N3O2 — CID 90030205

IUPAC2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid
SMILESO=C(O)N1CCCCCC1(c1ccccn1)N1C=CC=CC1
InChIInChI=1S/C17H21N3O2/c21-16(22)20-14-8-1-4-10-17(20,15-9-3-5-11-18-15)19-12-6-2-7-13-19/h2-3,5-7,9,11-12H,1,4,8,10,13-14H2,(H,21,22)
InChIKeyPMXHIXKBQFZIEA-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.17
Rot. Bonds2

About 2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid

2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid (PubChem CID 90030205) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid.

Molecular Properties

Compound Name2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid
PubChem CID90030205
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid
SMILESO=C(O)N1CCCCCC1(c1ccccn1)N1C=CC=CC1
InChIInChI=1S/C17H21N3O2/c21-16(22)20-14-8-1-4-10-17(20,15-9-3-5-11-18-15)19-12-6-2-7-13-19/h2-3,5-7,9,11-12H,1,4,8,10,13-14H2,(H,21,22)
InChIKeyPMXHIXKBQFZIEA-UHFFFAOYSA-N
XLogP3.17
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid?
The IUPAC name of 2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid (CID 90030205) is 2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid.
What is the SMILES notation for 2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid?
The canonical SMILES for 2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid is O=C(O)N1CCCCCC1(c1ccccn1)N1C=CC=CC1.
What is the InChIKey of 2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid?
The InChIKey is PMXHIXKBQFZIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c21-16(22)20-14-8-1-4-10-17(20,15-9-3-5-11-18-15)19-12-6-2-7-13-19/h2-3,5-7,9,11-12H,1,4,8,10,13-14H2,(H,21,22).
What are the key properties of 2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid?
2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-2-(2H-pyridin-1-yl)azepane-1-carboxylic acid is sourced from PubChem (CID 90030205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).