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

C15H18ClF2N3O2 — CID 68954536

IUPAC3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid
SMILESO=C(O)N1CCc2cc(Cl)c(N3CCC(F)(F)CC3)nc2CC1
InChIInChI=1S/C15H18ClF2N3O2/c16-11-9-10-1-5-21(14(22)23)6-2-12(10)19-13(11)20-7-3-15(17,18)4-8-20/h9H,1-8H2,(H,22,23)
InChIKeyIRFBWYQYLODKNU-UHFFFAOYSA-N
MW345.78 g/mol
LogP3.05
Rot. Bonds1

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

3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid (PubChem CID 68954536) has the molecular formula C15H18ClF2N3O2 and a molecular weight of 345.78 g/mol. Its IUPAC name is 3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid
PubChem CID68954536
Molecular FormulaC15H18ClF2N3O2
Molecular Weight345.78 g/mol
Exact Mass345.11
IUPAC Name3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid
SMILESO=C(O)N1CCc2cc(Cl)c(N3CCC(F)(F)CC3)nc2CC1
InChIInChI=1S/C15H18ClF2N3O2/c16-11-9-10-1-5-21(14(22)23)6-2-12(10)19-13(11)20-7-3-15(17,18)4-8-20/h9H,1-8H2,(H,22,23)
InChIKeyIRFBWYQYLODKNU-UHFFFAOYSA-N
XLogP3.05
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid?
The IUPAC name of 3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid (CID 68954536) is 3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid.
What is the SMILES notation for 3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid?
The canonical SMILES for 3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid is O=C(O)N1CCc2cc(Cl)c(N3CCC(F)(F)CC3)nc2CC1.
What is the InChIKey of 3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid?
The InChIKey is IRFBWYQYLODKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3O2/c16-11-9-10-1-5-21(14(22)23)6-2-12(10)19-13(11)20-7-3-15(17,18)4-8-20/h9H,1-8H2,(H,22,23).
What are the key properties of 3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid?
3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid has a molecular weight of 345.78 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4,4-difluoropiperidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylic acid is sourced from PubChem (CID 68954536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).