6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one

C21H20ClFN2O4 — CID 160934645

IUPAC6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one
SMILESO=C1COc2ncc(C(=O)N3CCC(COc4c(F)cccc4Cl)CC3)cc2C1
InChIInChI=1S/C21H20ClFN2O4/c22-17-2-1-3-18(23)19(17)28-11-13-4-6-25(7-5-13)21(27)15-8-14-9-16(26)12-29-20(14)24-10-15/h1-3,8,10,13H,4-7,9,11-12H2
InChIKeySTSGFJHOZHIBJW-UHFFFAOYSA-N
MW418.85 g/mol
LogP3.31
Rot. Bonds4

About 6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one

6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one (PubChem CID 160934645) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is 6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one.

Molecular Properties

Compound Name6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one
PubChem CID160934645
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one
SMILESO=C1COc2ncc(C(=O)N3CCC(COc4c(F)cccc4Cl)CC3)cc2C1
InChIInChI=1S/C21H20ClFN2O4/c22-17-2-1-3-18(23)19(17)28-11-13-4-6-25(7-5-13)21(27)15-8-14-9-16(26)12-29-20(14)24-10-15/h1-3,8,10,13H,4-7,9,11-12H2
InChIKeySTSGFJHOZHIBJW-UHFFFAOYSA-N
XLogP3.31
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one?
The IUPAC name of 6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one (CID 160934645) is 6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one.
What is the SMILES notation for 6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one?
The canonical SMILES for 6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one is O=C1COc2ncc(C(=O)N3CCC(COc4c(F)cccc4Cl)CC3)cc2C1.
What is the InChIKey of 6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one?
The InChIKey is STSGFJHOZHIBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c22-17-2-1-3-18(23)19(17)28-11-13-4-6-25(7-5-13)21(27)15-8-14-9-16(26)12-29-20(14)24-10-15/h1-3,8,10,13H,4-7,9,11-12H2.
What are the key properties of 6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one?
6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one has a molecular weight of 418.85 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2-chloro-6-fluorophenoxy)methyl]piperidine-1-carbonyl]-4H-pyrano[2,3-b]pyridin-3-one is sourced from PubChem (CID 160934645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).