[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone

C17H19ClF2N4O4 — CID 77272765

IUPAC[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCC1CN(c2c(CO)nc3c(C(=O)N4CC(F)(F)C4)noc3c2Cl)CC(C)O1
InChIInChI=1S/C17H19ClF2N4O4/c1-8-3-23(4-9(2)27-8)14-10(5-25)21-12-13(22-28-15(12)11(14)18)16(26)24-6-17(19,20)7-24/h8-9,25H,3-7H2,1-2H3
InChIKeyLGASKEUBFIXTBA-UHFFFAOYSA-N
MW416.81 g/mol
LogP2.07
Rot. Bonds3

About [7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone

[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 77272765) has the molecular formula C17H19ClF2N4O4 and a molecular weight of 416.81 g/mol. Its IUPAC name is [7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID77272765
Molecular FormulaC17H19ClF2N4O4
Molecular Weight416.81 g/mol
Exact Mass416.11
IUPAC Name[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESCC1CN(c2c(CO)nc3c(C(=O)N4CC(F)(F)C4)noc3c2Cl)CC(C)O1
InChIInChI=1S/C17H19ClF2N4O4/c1-8-3-23(4-9(2)27-8)14-10(5-25)21-12-13(22-28-15(12)11(14)18)16(26)24-6-17(19,20)7-24/h8-9,25H,3-7H2,1-2H3
InChIKeyLGASKEUBFIXTBA-UHFFFAOYSA-N
XLogP2.07
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 77272765) is [7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone is CC1CN(c2c(CO)nc3c(C(=O)N4CC(F)(F)C4)noc3c2Cl)CC(C)O1.
What is the InChIKey of [7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is LGASKEUBFIXTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClF2N4O4/c1-8-3-23(4-9(2)27-8)14-10(5-25)21-12-13(22-28-15(12)11(14)18)16(26)24-6-17(19,20)7-24/h8-9,25H,3-7H2,1-2H3.
What are the key properties of [7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 416.81 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-6-(2,6-dimethylmorpholin-4-yl)-5-(hydroxymethyl)-[1,2]oxazolo[4,5-b]pyridin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 77272765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).