(6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol

C11H18N2O3 — CID 75536958

IUPAC(6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol
SMILESCc1noc(C)c1CN1CCOC[C@H](O)C1
InChIInChI=1S/C11H18N2O3/c1-8-11(9(2)16-12-8)6-13-3-4-15-7-10(14)5-13/h10,14H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyKLJKAAOSJXVWRI-SNVBAGLBSA-N
MW226.28 g/mol
LogP0.48
Rot. Bonds2

About (6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol

(6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol (PubChem CID 75536958) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol
PubChem CID75536958
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol
SMILESCc1noc(C)c1CN1CCOC[C@H](O)C1
InChIInChI=1S/C11H18N2O3/c1-8-11(9(2)16-12-8)6-13-3-4-15-7-10(14)5-13/h10,14H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyKLJKAAOSJXVWRI-SNVBAGLBSA-N
XLogP0.48
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol?
The IUPAC name of (6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol (CID 75536958) is (6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for (6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for (6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol is Cc1noc(C)c1CN1CCOC[C@H](O)C1.
What is the InChIKey of (6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol?
The InChIKey is KLJKAAOSJXVWRI-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-8-11(9(2)16-12-8)6-13-3-4-15-7-10(14)5-13/h10,14H,3-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol?
(6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol has a molecular weight of 226.28 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 75536958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).