(6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane

C18H22N2O4S — CID 75367726

IUPAC(6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane
SMILESCS(=O)(=O)c1ccc(O[C@H]2COCCN(Cc3cccnc3)C2)cc1
InChIInChI=1S/C18H22N2O4S/c1-25(21,22)18-6-4-16(5-7-18)24-17-13-20(9-10-23-14-17)12-15-3-2-8-19-11-15/h2-8,11,17H,9-10,12-14H2,1H3/t17-/m1/s1
InChIKeyDGLFHZCGRSENSB-QGZVFWFLSA-N
MW362.45 g/mol
LogP1.76
Rot. Bonds5

About (6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane

(6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane (PubChem CID 75367726) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is (6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane
PubChem CID75367726
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name(6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane
SMILESCS(=O)(=O)c1ccc(O[C@H]2COCCN(Cc3cccnc3)C2)cc1
InChIInChI=1S/C18H22N2O4S/c1-25(21,22)18-6-4-16(5-7-18)24-17-13-20(9-10-23-14-17)12-15-3-2-8-19-11-15/h2-8,11,17H,9-10,12-14H2,1H3/t17-/m1/s1
InChIKeyDGLFHZCGRSENSB-QGZVFWFLSA-N
XLogP1.76
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane (CID 75367726) is (6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane is CS(=O)(=O)c1ccc(O[C@H]2COCCN(Cc3cccnc3)C2)cc1.
What is the InChIKey of (6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane?
The InChIKey is DGLFHZCGRSENSB-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-25(21,22)18-6-4-16(5-7-18)24-17-13-20(9-10-23-14-17)12-15-3-2-8-19-11-15/h2-8,11,17H,9-10,12-14H2,1H3/t17-/m1/s1.
What are the key properties of (6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane?
(6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane has a molecular weight of 362.45 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-methylsulfonylphenoxy)-4-(pyridin-3-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 75367726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).