(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane

C17H23N3O4S — CID 75536923

IUPAC(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
SMILESCn1ccnc1CN1CCOC[C@H](Oc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H23N3O4S/c1-19-8-7-18-17(19)12-20-9-10-23-13-15(11-20)24-14-3-5-16(6-4-14)25(2,21)22/h3-8,15H,9-13H2,1-2H3/t15-/m1/s1
InChIKeyNIYFGACWKUSGCT-OAHLLOKOSA-N
MW365.46 g/mol
LogP1.10
Rot. Bonds5

About (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane

(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane (PubChem CID 75536923) has the molecular formula C17H23N3O4S and a molecular weight of 365.46 g/mol. Its IUPAC name is (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
PubChem CID75536923
Molecular FormulaC17H23N3O4S
Molecular Weight365.46 g/mol
Exact Mass365.14
IUPAC Name(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane
SMILESCn1ccnc1CN1CCOC[C@H](Oc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C17H23N3O4S/c1-19-8-7-18-17(19)12-20-9-10-23-13-15(11-20)24-14-3-5-16(6-4-14)25(2,21)22/h3-8,15H,9-13H2,1-2H3/t15-/m1/s1
InChIKeyNIYFGACWKUSGCT-OAHLLOKOSA-N
XLogP1.10
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
The IUPAC name of (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane (CID 75536923) is (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane.
What is the SMILES notation for (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
The canonical SMILES for (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane is Cn1ccnc1CN1CCOC[C@H](Oc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
The InChIKey is NIYFGACWKUSGCT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O4S/c1-19-8-7-18-17(19)12-20-9-10-23-13-15(11-20)24-14-3-5-16(6-4-14)25(2,21)22/h3-8,15H,9-13H2,1-2H3/t15-/m1/s1.
What are the key properties of (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane?
(6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane has a molecular weight of 365.46 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(1-methylimidazol-2-yl)methyl]-6-(4-methylsulfonylphenoxy)-1,4-oxazepane is sourced from PubChem (CID 75536923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).