[(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone

C22H20N2O4 — CID 1239786

IUPAC[(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H](COc2ccccc2)O[C@@H](c2cccnc2)O1
InChIInChI=1S/C22H20N2O4/c25-21(17-8-3-1-4-9-17)24-15-20(16-26-19-11-5-2-6-12-19)27-22(28-24)18-10-7-13-23-14-18/h1-14,20,22H,15-16H2/t20-,22+/m0/s1
InChIKeyAOYAKMISEMNJLY-RBBKRZOGSA-N
MW376.41 g/mol
LogP3.63
Rot. Bonds5

About [(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone

[(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone (PubChem CID 1239786) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone
PubChem CID1239786
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name[(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@@H](COc2ccccc2)O[C@@H](c2cccnc2)O1
InChIInChI=1S/C22H20N2O4/c25-21(17-8-3-1-4-9-17)24-15-20(16-26-19-11-5-2-6-12-19)27-22(28-24)18-10-7-13-23-14-18/h1-14,20,22H,15-16H2/t20-,22+/m0/s1
InChIKeyAOYAKMISEMNJLY-RBBKRZOGSA-N
XLogP3.63
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone?
The IUPAC name of [(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone (CID 1239786) is [(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone.
What is the SMILES notation for [(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone?
The canonical SMILES for [(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@@H](COc2ccccc2)O[C@@H](c2cccnc2)O1.
What is the InChIKey of [(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone?
The InChIKey is AOYAKMISEMNJLY-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-21(17-8-3-1-4-9-17)24-15-20(16-26-19-11-5-2-6-12-19)27-22(28-24)18-10-7-13-23-14-18/h1-14,20,22H,15-16H2/t20-,22+/m0/s1.
What are the key properties of [(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone?
[(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone has a molecular weight of 376.41 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-4-(phenoxymethyl)-6-pyridin-3-yl-1,5,2-dioxazinan-2-yl]-phenylmethanone is sourced from PubChem (CID 1239786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).