3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid

C15H19ClFN3O2 — CID 68952859

IUPAC3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid
SMILESO=C(O)N1CCc2cc(Cl)c(N3CCC(F)CC3)nc2CC1
InChIInChI=1S/C15H19ClFN3O2/c16-12-9-10-1-5-20(15(21)22)8-4-13(10)18-14(12)19-6-2-11(17)3-7-19/h9,11H,1-8H2,(H,21,22)
InChIKeyMYHLUKUBMNJNBW-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.75
Rot. Bonds1

About 3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid

3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid (PubChem CID 68952859) has the molecular formula C15H19ClFN3O2 and a molecular weight of 327.79 g/mol. Its IUPAC name is 3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid
PubChem CID68952859
Molecular FormulaC15H19ClFN3O2
Molecular Weight327.79 g/mol
Exact Mass327.11
IUPAC Name3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid
SMILESO=C(O)N1CCc2cc(Cl)c(N3CCC(F)CC3)nc2CC1
InChIInChI=1S/C15H19ClFN3O2/c16-12-9-10-1-5-20(15(21)22)8-4-13(10)18-14(12)19-6-2-11(17)3-7-19/h9,11H,1-8H2,(H,21,22)
InChIKeyMYHLUKUBMNJNBW-UHFFFAOYSA-N
XLogP2.75
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid?
The IUPAC name of 3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid (CID 68952859) is 3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid.
What is the SMILES notation for 3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid?
The canonical SMILES for 3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid is O=C(O)N1CCc2cc(Cl)c(N3CCC(F)CC3)nc2CC1.
What is the InChIKey of 3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid?
The InChIKey is MYHLUKUBMNJNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O2/c16-12-9-10-1-5-20(15(21)22)8-4-13(10)18-14(12)19-6-2-11(17)3-7-19/h9,11H,1-8H2,(H,21,22).
What are the key properties of 3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid?
3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid has a molecular weight of 327.79 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-fluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid is sourced from PubChem (CID 68952859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).